NPs Basic Information

Name
Petroselinic acid
Molecular Formula C18H34O2
IUPAC Name*
(Z)-octadec-6-enoic acid
SMILES
CCCCCCCCCCC/C=C\CCCCC(=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/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
InChIKey
CNVZJPUDSLNTQU-SEYXRHQNSA-N
Synonyms
PETROSELINIC ACID; 593-39-5; (Z)-Octadec-6-enoic acid; cis-6-Octadecenoic acid; Petroselic acid; 6-Octadecenoic acid, (Z)-; 5-heptadecylene-1-carboxylic acid; (6Z)-6-Octadecenoic acid; 6-octadecylenic acid; Petroselinsaeure; Petroseleninsaeure; Octadec-6c-ensaere; cis-petroselinic acid; 6Z-octadecenoic acid; (6Z)-petroselinic acid; (6Z)-Octadecenoic acid; cis-octadec-6-enoic acid; (Z)-6-octadecenoic acid; delta-5-octadecylenic acid; (6Z)-octadec-6-enoic acid; cis-omega-12-octadecenoic acid; cis-Delta(6)-octadecenoic acid; CHEBI:28194; 3A10DOC461; C18:1n-12; UNII-3A10DOC461; EINECS 209-789-8; MFCD00046561; AI3-36446; bmse000852; cis- -6-Octadecenoic acid; SCHEMBL93332; Octadecenoic acid, 6-(Z)-; PETROSELINIC ACID [MI]; (6Z)-6-Octadecenoic acid #; CHEMBL3139878; DTXSID301026575; ZINC8221028; Petroselinic acid, >=99%, powder; LMFA01030066; Petroselinic acid, analytical standard; AKOS024257458; CIS-.DELTA.6-OCTADECENOIC ACID; HY-113362; CS-0062298; O0009; CIS-5-HEPTADECYLENE-1-CARBOXYLIC ACID; C08363; A935033; Q2080732; 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE; 18:1(N-12); 4I1; Petroselinic acid; Petroselic acid; 5-heptadecylene-1-carboxylic acid; delta-5-octadecylenic acid; cis-6-octadecenoic acid; C18:1n-12
CAS 593-39-5
PubChem CID 5281125
ChEMBL ID CHEMBL3139878
*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: 7.3
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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001592 1.000 D0O1PH 0.864
ENC001591 1.000 D0O1TC 0.644
ENC001419 1.000 D0UE9X 0.562
ENC001100 1.000 D07ILQ 0.539
ENC001775 0.932 D0Z5BC 0.500
ENC001593 0.905 D0OR6A 0.468
ENC001589 0.895 D0Z5SM 0.461
ENC001099 0.895 D09SRR 0.451
ENC001699 0.839 D0XN8C 0.450
ENC001602 0.839 D05ATI 0.444
*Note: the compound similarity was calculated by RDKIT.