Natural Product: ENC001590

NPs Basic Information

Download MOL File
Name
Octadecenoic acid
Molecular Formula C18H34O2
IUPAC Name*
(E)-octadec-2-enoic acid
SMILES
CCCCCCCCCCCCCCC/C=C/C(=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/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
InChIKey
LKOVPWSSZFDYPG-WUKNDPDISA-N
Synonyms
OCTADECENOIC ACID; 2-Octadecenoic acid; (E)-octadec-2-enoic acid; trans-2-octadecenoic acid; trans-2-oleic acid; octadec-2-enoic acid; (E)-2-octadecenoic acid; trans-octadec-2-enoic acid; 27251-59-8; CHEMBL4292703; 2Z-octadecenoic acid; 2825-79-8; C18:1n-16; NSC931; Octadecenoic acid, (E)-; 2-Octadecensaeure; 2-octadecenic acid; 5340-63-6; Octadec-2-ensaeure; Octadec-2t-ensaeure; octadec-2t-enoic acid; starbld0007012; 2-trans-octadecenoic acid; SCHEMBL41749; (2E)-octadec-2-enoic acid; 18:1 (n-16), trans; C18:1 (n-16), trans; CHEBI:50572; CHEBI:50573; trans-Heptadecen-(1)-carbonsaeure; BDBM50466179; LMFA01030062; ZINC59359373; C18:1, n-16; Q27122121; Q27122122
CAS 27251-59-8
PubChem CID 5282750
ChEMBL ID CHEMBL4292703
*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: 282.5 ALogp: 8.1
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: -4.862 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.067
30% Bioavailability (F30%): 0.702

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.119 Plasma Protein Binding (PPB): 98.83%
Volume Distribution (VD): 0.643 Fu: 1.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.32 CYP1A2-substrate: 0.17
CYP2C19-inhibitor: 0.236 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.245 CYP2C9-substrate: 0.988
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.016

ADMET: Excretion

Clearance (CL): 2.796 Half-life (T1/2): 0.493

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.022 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.949 Carcinogencity: 0.103
Eye Corrosion: 0.991 Eye Irritation: 0.986
Respiratory Toxicity: 0.708
*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
ENC002790 0.765 D07ILQ 0.625
ENC000050 0.742 D0O1PH 0.597
ENC001593 0.714 D0Z5SM 0.542
ENC000557 0.710 D00AOJ 0.512
ENC000356 0.708 D00FGR 0.467
ENC001553 0.703 D05ATI 0.465
ENC000466 0.694 D0O1TC 0.429
ENC001707 0.691 D0P1RL 0.407
ENC000426 0.689 D0Z5BC 0.388
ENC000688 0.688 D0XN8C 0.365
*Note: the compound similarity was calculated by RDKIT.