Natural Product: ENC002084

NPs Basic Information

Download MOL File
Name
Isopinocarveol
Molecular Formula C10H16O
IUPAC Name*
(1R,3R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
SMILES
CC1([C@@H]2C[C@H]1C(=C)[C@@H](C2)O)C
InChI
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m1/s1
InChIKey
LCYXQUJDODZYIJ-HRDYMLBCSA-N
Synonyms
Pinocarveol, cis-(+/-)-; Isopinocarveol; cis-Pinocarveol; trans-Pinocarveol; 2(10)-Pinen-3-ol, cis-; 6712-79-4; 31P964S048; Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-; 1674-08-4; UNII-31P964S048; cis-(+/-)-pinocarveol; DTXSID00217419; BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1.ALPHA.,3.BETA.,5.ALPHA.)-; ZINC4102279; Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1alpha,3beta,5alpha)-; Q27256073; (1R,5beta)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3alpha-ol; Bicyclo[3.1.1]heptan-3-ol,6,6-dimethyl-2-methylene-,(1R,3S,5R)-rel-; BICYCLO[3.1.1]HEPTAN-3-OL,6,6-DIMETHYL-2-METHYLENE-, (1R,3S,5R)-REL-
CAS 3917-59-7
PubChem CID 10931630
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 152.23 ALogp: 1.8
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 3
Heavy Atoms: 11 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0 Pgp-substrate: 0.102
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.183
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.12 Plasma Protein Binding (PPB): 63.34%
Volume Distribution (VD): 1.385 Fu: 41.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.102
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.773
CYP2C9-inhibitor: 0.095 CYP2C9-substrate: 0.446
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.391
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 7.364 Half-life (T1/2): 0.351

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.172
Drug-inuced Liver Injury (DILI): 0.112 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.571 Maximum Recommended Daily Dose: 0.965
Skin Sensitization: 0.246 Carcinogencity: 0.047
Eye Corrosion: 0.97 Eye Irritation: 0.994
Respiratory Toxicity: 0.956
*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.