2-Pentylfuran

  • GreenMolBD CID : 39
  • Molecular Formula : C9H14O
  • Molecular Weight : 138.21
  • Exact Molecular Mass : 138.104
  • IUPAC Name : 2-pentylfuran
  • InChI : InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
  • InChI Key : YVBAUDVGOFCUSG-UHFFFAOYSA-N
  • Canonical SMILES : CCCCCC1=CC=CO1
  • Isomeric SMILES : CCCCCc1ccco1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

1.2. Taxonomy Tree

1.3. Alternative Parent

Furans; Oxacyclic compounds; Organooxygen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Heteroaromatic compound; Furan; Oxacycle; Organic oxygen compound; Hydrocarbon derivative; Organooxygen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
3.01227 13.14 0 1 10 4 5 5 4.1937 218.721 167.245 0.631902

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-48.065077 0.3 -4.261 -9.1222 0.59922 4.861

4. Compound Reactivity

DLP nRFG nLMR
5 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 3.58961 39657.1 0.215157 Mild Strong Severe Degradable 0.0101688 11.1079

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-PENTYLFURAN
3777-69-3
Furan, 2-pentyl-
2-n-Pentylfuran
2-Amylfuran
Furan, pentyl-
2-Pentylfuran (natural)
UNII-6I0QAJ1JZQ
2-pentyl furan
FEMA No. 3317
EINECS 223-234-7
BRN 0107854
CHEBI:89197
YVBAUDVGOFCUSG-UHFFFAOYSA-N
W-106514
PENTYLFURAN
2-pentylfurane
CCRIS 8807
2-pentyl-furan
Furane, 2-pentyl
2-(N-Pentyl)furan
PubChem7059
2-(Pent-1-yl)fura
AC1L2EGN
6I0QAJ1JZQ
ACMC-1CR6G
DSSTox_CID_27679
DSSTox_RID_82496
DSSTox_GSID_47679
5-17-01-00390 (Beilstein Handbook Reference)
Amyl furan (2-Pentyl furan)
SCHEMBL221257
CHEMBL3182720
DTXSID9047679
2-Pentylfuran, >=98%, FG
CTK1C2668
FEMA 3317
MolPort-001-767-620
2-Pentylfuran, analytical standard
KS-000010BS
ZINC1997926
ZX-AT008910
Tox21_303542
4832AB
ANW-28727
MFCD00036497
OR3220
AKOS015913798
ACM3777693
FCH1116834
LS-3020
NCGC00257337-01
64079-01-2
AJ-32318
AK115089
AN-20963
CJ-30830
HE019518
LP031833
CAS-3777-69-3
AX8077986
DB-003325
KB-167424
RT-000871
ST2417147
FT-0613265
P1209
ST51055140
2-Pentylfuran, natural (US), >=97%, FG
777P693
A823863
C-36409
2-Amyl furan

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Pentylfuran
Abelmoschus esculentus (L.) Moench Pod 3
Apium graveolens Seed 3
Aquilaria malaccensis Wood 7
Colocasia esculenta Linn. Cormel 2 , 5
Ixora coccinea L.  Root 4
Lantana camara L Leaf and Flower 12
Mangifera indica Fruit 7
Olea europea Leaf 2 , 6
Rosa damascena Petal 6
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
68 activating transcription factor 6 ATF6 Homo sapiens 35.8133 1159516
56 androgen receptor AR Homo sapiens 31.9187 743063
56 androgen receptor AR Homo sapiens 40.1832 743035
56 androgen receptor AR Homo sapiens 50.1476 743042
79 cytochrome P450 family 19 subfamily A member 1 CYP19A1 Homo sapiens 15.8581 743083
57 estrogen receptor 1 ESR1 Homo sapiens 35.8133 743069
57 estrogen receptor 1 ESR1 Homo sapiens 35.8133 743078
57 estrogen receptor 1 ESR1 Homo sapiens 50.1476 743080
57 estrogen receptor 1 ESR1 Homo sapiens 50.1476 743091
49 estrogen receptor 2 ESR2 Homo sapiens 25.1333 1259378
26 GLI family zinc finger 3 GLI3 Homo sapiens 21.1471 1259392
26 GLI family zinc finger 3 GLI3 Homo sapiens 22.4001 1259369
58 heat shock protein family B (small) member 1 HSPB1 Homo sapiens 35.8133 743210
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 39.8336 743219
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 15.8581 1224893
80 nuclear receptor subfamily 1 group I member 3 NR1I3 Homo sapiens 35.5018 1224838
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 31.9187 720692
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 28.4475 743191
51 retinoic acid receptor alpha RARA Homo sapiens 15.8581 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 21.5567 1159555
54 retinoid X receptor alpha RXRA Homo sapiens 14.2575 1159527
54 retinoid X receptor alpha RXRA Homo sapiens 14.2575 1159531
47 thyroid hormone receptor beta Thrb Rattus norvegicus 48.2595 743067
47 thyroid hormone receptor beta Thrb Rattus norvegicus 44.6941 743065
81 tumor protein p53 TP53 Homo sapiens 35.5018 651631
81 tumor protein p53 TP53 Homo sapiens 44.6941 720552

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
341834878OChemSource URLSource Detail4719Source Record URL
223669074AN PharmaTechSource URLSource DetailAN-20963Source Record URL
349018168Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0536314Source Record URL
204407340TractusSource URLSource DetailRT-000871Source Record URL
374176580AA BLOCKSSource URLSource DetailAA003HRGSource Record URL
172829943Nanjing KaimuboSource URLSource DetailKB-167424Source Record URL
329747541Sigma-AldrichSource URLSource Detail03030_SIALSource Record URL
24901636Sigma-AldrichSource URLSource DetailW331708_ALDRICHSource Record URL
329830597Sigma-AldrichSource URLSource DetailW331715_ALDRICHSource Record URL
223541489A&J Pharmtech CO., LTD.Source URLSource DetailAJ-32318Source Record URL
223516184A&J Pharmtech CO., LTD.Source URLSource DetailCJ-30830Source Record URL
256339760ZINCSource URLSource DetailZINC1997926Source Record URL
160796228AnwardSource URLSource DetailANW-28727Source Record URL
346725892LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00338960Source Record URL
3587918201717 CheMall CorporationSource URLSource DetailBG03543320Source Record URL
3603417451717 CheMall CorporationSource URLSource DetailBG07183033Source Record URL
104348260ABI ChemSource URLSource DetailAC1L2EGNSource Record URL
374017783Combi-BlocksSource URLSource DetailOR-2770Source Record URL
255440200OXCHEM CORPORATIONSource URLSource DetailAX8077986Source Record URL
321917219AcadechemSource URLSource DetailACDS-035836Source Record URL
252485817AK Scientific, Inc. (AKSCI)Source URLSource Detail4832ABSource Record URL
152053217AKos Consulting & SolutionsSource URLSource DetailAKOS015913798Source Record URL
252411672MolepediaSource URLSource DetailM90057587PSource Record URL
164798418Finetech Industry LimitedSource URLSource DetailFT-0613265Source Record URL
249837255SyntreeSource URLSource DetailST2417147Source Record URL
126609306ChemMolSource URLSource Detail1030886Source Record URL
126675183ChemMolSource URLSource Detail49413832Source Record URL
241076380ChemMolSource URLSource Detail99085484Source Record URL
255380171BiosynthSource URLSource DetailW-106514Source Record URL
162516080ChemTikSource URLSource DetailCTK1C2668Source Record URL
250215799Founder PharmaSource URLSource DetailFD31704Source Record URL
252054077Bide Pharmatech Ltd.Source URLSource DetailBD77986Source Record URL
87575306TCI (Tokyo Chemical Industry)Source URLSource DetailP1209Source Record URL
312604997Oakwood ProductsSource URLSource Detail241560Source Record URL
252377156AHH Chemical co.,ltdSource URLSource DetailMT-20797Source Record URL
310109396Aurora Fine Chemicals LLCSource URLSource DetailA17.881.679Source Record URL
131312718Amadis ChemicalSource URLSource DetailA823863Source Record URL
341105437Boc SciencesSource URLSource Detail3777-69-3Source Record URL
162074632Chembase.cnSource URLSource Detail87592Source Record URL
162281639AchemicaSource URLSource DetailACMC-1CR6GSource Record URL
346443931King ScientificSource URLSource DetailKS-000010BSSource Record URL
318510498CambridgeChemSource URLSource DetailB77986Source Record URL
275921574BePharm Ltd.Source URLSource DetailB77986Source Record URL
207126880Angene ChemicalSource URLSource DetailAGN-PC-0JKERVSource Record URL
318493846Achemo Scientific LimitedSource URLSource DetailAC-81257Source Record URL
307088016AEchem Scientific Corporation, USASource URLSource DetailAE020236Source Record URL
88810604MolPortSource URLSource DetailMolPort-001-767-620Source Record URL
316605207ParchemSource URLSource Detail7302Source Record URL
342431952Wubei-BiochemSource URLSource DetailWB028693SUSource Record URL
318257557Chem-Space.com DatabaseSource URLSource DetailCSC000036547Source Record URL
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152249064CAPOTSource URLSource Detail7059Source Record URL
136904269CAPOTSource URLSource DetailPubChem7059Source Record URL