Natural Product: ENC002562

NPs Basic Information

Download MOL File
Name
(12Z)-9,10-Dihydroxyoctadec-12-enoate
Molecular Formula C18H34O4
IUPAC Name*
(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoic acid
SMILES
CCCCC/C=C\C[C@H]([C@@H](CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17-/m1/s1
InChIKey
XEBKSQSGNGRGDW-GJWDQICYSA-N
Synonyms
(+/-)-Threo-9,10-dihydroxy-12(Z)-octadecenoic acid; 263399-34-4; 9,10-DiHOME; 9,10-hydroxyoctadec-12(Z)-enoic acid; (12Z)-9,10-Dihydroxyoctadec-12-enoate; DTXSID701346557; 9,10-dihydroxy-12Z-octadecenoate; 9,10-hydroxyoctadec-12(Z)-enoate; ZINC12496444; threo-9,10-Dihydroxy-12(Z)-octadecenoic acid; (9R,10R,12Z)-9,10-Dihydroxy-12-octadecenoic acid; (9R,10R,12Z)-9,10-DIHYDROXYOCTADEC-12-ENOIC ACID
CAS 263399-34-4
PubChem CID 25320862
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 314.5 ALogp: 4.6
HBD: 3 HBA: 4
Rotatable Bonds: 15 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.303

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.258 MDCK Permeability: 0.00005110
Pgp-inhibitor: 0.006 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.175 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.475 Plasma Protein Binding (PPB): 96.44%
Volume Distribution (VD): 0.542 Fu: 1.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.072 CYP1A2-substrate: 0.187
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.109
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.988
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.205
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 3.955 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.013 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.876 Carcinogencity: 0.067
Eye Corrosion: 0.095 Eye Irritation: 0.819
Respiratory Toxicity: 0.255
*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
ENC001099 0.672 D0O1PH 0.568
ENC001589 0.672 D0O1TC 0.531
ENC001613 0.667 D09SRR 0.462
ENC001554 0.631 D0I4DQ 0.461
ENC001535 0.616 D0UE9X 0.457
ENC001100 0.616 D0Z5BC 0.448
ENC001555 0.616 D0XN8C 0.446
ENC001419 0.616 D06FEA 0.413
ENC001584 0.616 D0OR6A 0.406
ENC001591 0.616 D04RGA 0.376
*Note: the compound similarity was calculated by RDKIT.