Natural Product: ENC004253

NPs Basic Information

Download MOL File
Name
Variculanol
Molecular Formula C25H40O2
IUPAC Name*
(2E,11E)-2,9,12-trimethyl-16-methylidene-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11-diene-7,10-diol
SMILES
C/C/1=C\C(C2(CC(C(C2C/C=C(/C3CCC(=C)C3CC1)\C)C(C)C)O)C)O
InChI
InChI=1S/C25H40O2/c1-15(2)24-21-12-9-18(5)20-11-8-17(4)19(20)10-7-16(3)13-23(27)25(21,6)14-22(24)26/h9,13,15,19-24,26-27H,4,7-8,10-12,14H2,1-3,5-6H3/b16-13+,18-9+
InChIKey
OHABHHQPUHXDEY-MWHRKDJPSA-N
Synonyms
Variculanol; BS-1371
CAS NA
PubChem CID 156023508
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclic alcohols and deriv

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 372.6 ALogp: 4.9
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.649 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.001 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.898 20% Bioavailability (F20%): 0.056
30% Bioavailability (F30%): 0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.96 Plasma Protein Binding (PPB): 95.52%
Volume Distribution (VD): 1.192 Fu: 1.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.579
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.822
CYP2C9-inhibitor: 0.149 CYP2C9-substrate: 0.755
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.853
CYP3A4-inhibitor: 0.209 CYP3A4-substrate: 0.482

ADMET: Excretion

Clearance (CL): 7.541 Half-life (T1/2): 0.044

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.113
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.394 Maximum Recommended Daily Dose: 0.886
Skin Sensitization: 0.031 Carcinogencity: 0.013
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.071
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.