Cycloart-25-en-3,24-diol

  • GreenMolBD CID : 113
  • Molecular Formula : C30H50O2
  • Molecular Weight : 442.728
  • Exact Molecular Mass : 442.381
  • InChI : InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22?,23+,24+,25?,27-,28+,29-,30+/m1/s1
  • InChI Key : MHGLNDDJLDJDBG-PPTGHABDSA-N
  • Canonical SMILES : CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
  • Isomeric SMILES : CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

1.2. Taxonomy Tree

  • Intermediate Tree Nodes

1.3. Alternative Parent

1.4. Molecular Framework

1.5. Substituents

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
7.1397 40.46 2 2 32 5 0 0 13.211 688.434 483.442 0.643095

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-237.251073 2.69 -4.343 -9.82748 1.14206 5.485

4. Compound Reactivity

DLP nRFG nLMR
4 0 3

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 3.21569 8586.34 0.00581405 Moderate Weak Severe Degradable 2.12E-5 0.759582

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
SCHEMBL15662610
Cycloart-25-en-3,24-diol

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Cycloart-25-en-3,24-diol
Abelmoschus esculentus (L.) Moench 4

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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL