Natural Product: ENC000902

NPs Basic Information

Download MOL File
Name
3,7,11-Trimethyl-1-dodecanol
Molecular Formula C15H32O
IUPAC Name*
3,7,11-trimethyldodecan-1-ol
SMILES
CC(C)CCCC(C)CCCC(C)CCO
InChI
InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3
InChIKey
HDPUXESLSOZSIB-UHFFFAOYSA-N
Synonyms
3,7,11-Trimethyl-1-dodecanol; hexahydrofarnesol; 6750-34-1; 3,7,11-trimethyldodecan-1-ol; 1-Dodecanol, 3,7,11-trimethyl-; 1-Dodecanol,3,7,11-trimethyl-; Hexa-hydro-farnesol; 66J3UW66VV; FARNESANOL; 3,7,11-trimethyldodecanol; UNII-66J3UW66VV; SCHEMBL95500; QSPL 138; CHEBI:84239; DTXSID70880730; 1-Dodececanol,3,7,11-trimethyl; FT-0737188; EN300-135888; Q27157608
CAS 6750-34-1
PubChem CID 138824
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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 228.41 ALogp: 6.1
HBD: 1 HBA: 1
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.552

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.273 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.277
30% Bioavailability (F30%): 0.652

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.321 Plasma Protein Binding (PPB): 96.98%
Volume Distribution (VD): 1.74 Fu: 2.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.677 CYP1A2-substrate: 0.215
CYP2C19-inhibitor: 0.302 CYP2C19-substrate: 0.327
CYP2C9-inhibitor: 0.547 CYP2C9-substrate: 0.932
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.049
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.133

ADMET: Excretion

Clearance (CL): 9.13 Half-life (T1/2): 0.149

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.931 Carcinogencity: 0.049
Eye Corrosion: 0.986 Eye Irritation: 0.97
Respiratory Toxicity: 0.162
*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
ENC000537 0.792 D00FSV 0.411
ENC000766 0.745 D03LGY 0.247
ENC000536 0.729 D0D9NY 0.205
ENC000538 0.704 D0X4FM 0.204
ENC001286 0.679 D0K5WS 0.198
ENC001722 0.667 D0ZI4H 0.196
ENC000354 0.644 D0N3NO 0.194
ENC000441 0.644 D0K3ZR 0.189
ENC000622 0.627 D00WUF 0.183
ENC000627 0.613 D05QNO 0.182
*Note: the compound similarity was calculated by RDKIT.