Natural Product: ENC000691

NPs Basic Information

Download MOL File
Name
Octadecanedioic acid
Molecular Formula C18H34O4
IUPAC Name*
octadecanedioic acid
SMILES
C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
InChIKey
BNJOQKFENDDGSC-UHFFFAOYSA-N
Synonyms
Octadecanedioic acid; 871-70-5; 1,18-Octadecanedioic acid; 1,16-Hexadecanedicarboxylic acid; Octadecane-1,18-dioic acid; RSZ6PQ0QQJ; Hexadecanedicarboxylic acid; 1,18-Octadecadioic acid; Octadecanedioate; MFCD00142369; 1,18-Octadecanedioate; 1,16-Hexadecanedicarboxylate; UNII-RSZ6PQ0QQJ; ODDA; 18-octadecanedioic acid; OCTADECANEDIOICACID; SCHEMBL35775; AMY042; DTXSID1074331; CHEBI:133086; 1,16-hexadecane dicarboxylic acid; BCP32531; ZINC5178630; LMFA01170029; AKOS015839857; CS-W005178; GS-3421; HY-W005178; AC-32514; SY025879; FT-0700803; O0222; 871O705; A842023; 1,18-Octadecadioic acid;Octadecane-1,18-dioic acid; Q27288272
CAS 871-70-5
PubChem CID 70095
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: 6.4
HBD: 2 HBA: 4
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.478 MDCK Permeability: 0.00004330
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.876
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 98.97%
Volume Distribution (VD): 0.448 Fu: 0.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.065 CYP1A2-substrate: 0.15
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.075
CYP2C9-inhibitor: 0.131 CYP2C9-substrate: 0.995
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.053
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.005

ADMET: Excretion

Clearance (CL): 1.49 Half-life (T1/2): 0.769

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.705 Carcinogencity: 0.137
Eye Corrosion: 0.983 Eye Irritation: 0.969
Respiratory Toxicity: 0.516
*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
ENC000110 0.776 D0E4WR 0.565
ENC000356 0.731 D07ILQ 0.564
ENC000357 0.712 D0O1PH 0.506
ENC000050 0.687 D00AOJ 0.500
ENC000282 0.658 D0Z5SM 0.432
ENC000608 0.653 D00FGR 0.427
ENC000466 0.642 D0Z5BC 0.400
ENC000280 0.627 D00STJ 0.397
ENC001304 0.619 D0P1RL 0.385
ENC001553 0.617 D05ATI 0.363
*Note: the compound similarity was calculated by RDKIT.