Natural Product: ENC001292

NPs Basic Information

Download MOL File
Name
cis-2-Thujen-4-ol
Molecular Formula C10H16O
IUPAC Name*
2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol
SMILES
CC(C)C12CC1C(C=C2)(C)O
InChI
InChI=1S/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3
InChIKey
MSEVJTQZWWZGMP-UHFFFAOYSA-N
Synonyms
cis-2-Thujen-4-ol; 2-Thujen-4-ol; Thuja-2-ene-4-ol; 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol; SCHEMBL11519419; CHEBI:171917; DTXSID401317591; 5-Isopropyl-2-methylbicyclo[3.1.0]hex-3-en-2-ol #; 2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-3-en-2-ol; 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-ol; 83260-52-0; Bicyclo[3.1.0]hex-3-en-2-ol, 2-methyl-5-(1-methylethyl)-, (1.alpha.,2.alpha.,5.alpha.)-
CAS 83260-52-0
PubChem CID 561870
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: 2.0
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.177 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.989 Plasma Protein Binding (PPB): 62.76%
Volume Distribution (VD): 1.272 Fu: 45.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.063 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.15 CYP2C19-substrate: 0.869
CYP2C9-inhibitor: 0.037 CYP2C9-substrate: 0.224
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.184
CYP3A4-inhibitor: 0.667 CYP3A4-substrate: 0.381

ADMET: Excretion

Clearance (CL): 7.391 Half-life (T1/2): 0.382

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.345 Maximum Recommended Daily Dose: 0.115
Skin Sensitization: 0.08 Carcinogencity: 0.521
Eye Corrosion: 0.006 Eye Irritation: 0.952
Respiratory Toxicity: 0.106
*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
ENC001145 0.400 D06GIP 0.184
ENC002232 0.381 D04CSZ 0.184
ENC000653 0.381 D01CKY 0.181
ENC000872 0.349 D07QKN 0.173
ENC002264 0.349 D0A3HB 0.167
ENC005252 0.319 D05VQI 0.167
ENC000360 0.319 D0P0HT 0.161
ENC003268 0.298 D0H1QY 0.160
ENC005117 0.298 D08PIQ 0.159
ENC004312 0.288 D0CW1P 0.156
*Note: the compound similarity was calculated by RDKIT.