Natural Product: ENC001814

NPs Basic Information

Download MOL File
Name
cis-2-Pinanol
Molecular Formula C10H18O
IUPAC Name*
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILES
C[C@@]1(CC[C@H]2C[C@@H]1C2(C)C)O
InChI
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1
InChIKey
YYWZKGZIIKPPJZ-XKSSXDPKSA-N
Synonyms
cis-2-Pinanol; 4948-28-1; 2-Pinanol, cis-; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-; 2J3SJ3OQEU; (1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol; trans-Pinene hydrate; (1-alpha,2-alpha,5-alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol; Pinan-2-alpha-ol; Caswell No. 663L; UNII-2J3SJ3OQEU; EINECS 225-591-4; PINAN-2.ALPHA.-OL; DTXSID3027582; DTXSID501046080; ZINC5497257; 2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol, (1alpha,2alpha,5alpha)-; 2-PINANOL, CIS-(+/-)-; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-; Q27254811; (1alpha,2alpha,5alpha)-2,2,6-Trimethylbicyclo(3.1.1)heptan-2-ol; Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1-alpha,2-alpha,5-alpha)-
CAS 4948-28-1
PubChem CID 6428289
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: 154.25 ALogp: 2.1
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: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.458 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.028 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.312

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.476 Plasma Protein Binding (PPB): 51.01%
Volume Distribution (VD): 1.051 Fu: 55.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.365
CYP2C19-inhibitor: 0.063 CYP2C19-substrate: 0.87
CYP2C9-inhibitor: 0.053 CYP2C9-substrate: 0.271
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.387
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.282

ADMET: Excretion

Clearance (CL): 11.031 Half-life (T1/2): 0.488

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.127 Maximum Recommended Daily Dose: 0.675
Skin Sensitization: 0.283 Carcinogencity: 0.062
Eye Corrosion: 0.989 Eye Irritation: 0.986
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
ENC000790 0.439 D0H1QY 0.381
ENC001893 0.412 D0V8HA 0.356
ENC002124 0.396 D07QKN 0.271
ENC002256 0.385 D0U3GL 0.250
ENC002222 0.385 D04CSZ 0.234
ENC000653 0.381 D0Q6NZ 0.234
ENC000481 0.381 D0Z1XD 0.233
ENC002232 0.381 D08QKJ 0.228
ENC002662 0.375 D00VZZ 0.224
ENC005519 0.372 D0L2LS 0.221
*Note: the compound similarity was calculated by RDKIT.