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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000482 0.474 D0V8HA 0.220
ENC000613 0.400 D0H1QY 0.208
ENC000153 0.400 D04CSZ 0.208
ENC000790 0.341 D04VIS 0.198
ENC000151 0.333 D04DJN 0.189
ENC003096 0.333 D0G5CF 0.181
ENC005520 0.318 D08SVH 0.181
ENC002228 0.311 D0T2PL 0.181
ENC000830 0.296 D05BTM 0.181
ENC002902 0.292 D0A2AJ 0.179
*Note: the compound similarity was calculated by RDKIT.