Natural Product: ENC001592

NPs Basic Information

Download MOL File
Name
cis-Vaccenic acid
Molecular Formula C18H34O2
IUPAC Name*
(Z)-octadec-11-enoic acid
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
InChIKey
UWHZIFQPPBDJPM-FPLPWBNLSA-N
Synonyms
cis-vaccenic acid; 506-17-2; cis-11-Octadecenoic acid; (Z)-octadec-11-enoic acid; Asclepic acid; 11Z-Octadecenoic acid; VACCENIC ACID; (Z)-11-Octadecenoic acid; 11-Octadecenoic acid, (Z)-; cis-octadec-11-enoic acid; CHEBI:50464; 400K7322UW; C18:1n-7; VCA; trans-11-Octadecensaeure; Vaccenic acid, cis-; UNII-400K7322UW; MFCD00063187; cis-11-Vaccenic acid; 11-cis-Octadecenoic acid; 11(Z)-Octadecenoic acid; cis-D11-Octadecenoic acid; (Z)-octadec-11-enoicacid; SCHEMBL97463; (11Z)-octadec-11-enoic acid; CHEMBL1236642; DTXSID70881242; 11-Octadecenoic acid, (11Z)-; 11-OCTADECENOIC ACID, CIS-; LMFA01030076; ZINC14881303; AKOS022172997; DB04801; HY-113427A; CIS-.DELTA.11-OCTADECENOIC ACID; 18:1Z(N-7); CS-0136110; C21944; A871500; Q27095533; 4IF
CAS 506-17-2
PubChem CID 5282761
ChEMBL ID CHEMBL1236642
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 282.5 ALogp: 6.5
HBD: 1 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.289

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.043 MDCK Permeability: 0.00003570
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 99.08%
Volume Distribution (VD): 0.718 Fu: 0.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.206
CYP2C19-inhibitor: 0.204 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.202 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.209
CYP3A4-inhibitor: 0.054 CYP3A4-substrate: 0.022

ADMET: Excretion

Clearance (CL): 2.63 Half-life (T1/2): 0.811

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.05
Drug-inuced Liver Injury (DILI): 0.017 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.939 Carcinogencity: 0.095
Eye Corrosion: 0.933 Eye Irritation: 0.967
Respiratory Toxicity: 0.849
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.