Natural Product: ENC000593

NPs Basic Information

Download MOL File
Name
10-Undecynoic acid
Molecular Formula C11H18O2
IUPAC Name*
undec-10-ynoic acid
SMILES
C#CCCCCCCCCC(=O)O
InChI
InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)
InChIKey
OAOUTNMJEFWJPO-UHFFFAOYSA-N
Synonyms
10-Undecynoic acid; Undec-10-ynoic acid; 2777-65-3; Hendecynoic acid; 2F79G7H1WY; Undec-10-ynoicacid; EINECS 220-471-8; BRN 1704918; UNII-2F79G7H1WY; MFCD00014389; Undec-1-yn-11-oic acid; 10-HENDECYNOIC ACID; SCHEMBL40510; 10-Undecynoic acid, 95%; 4-02-00-01738 (Beilstein Handbook Reference); LCZC1163; DTXSID2075219; CHEBI:185054; ZINC2015667; GEO-02443; LMFA01030618; STL554898; AKOS001592014; AT18751; AS-57177; DB-047276; CS-0160163; FT-0607205; U0054; J-802018; W-200273; Q18611669
CAS 2777-65-3
PubChem CID 31039
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: Medium-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: 182.26 ALogp: 3.3
HBD: 1 HBA: 2
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.46

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.87 MDCK Permeability: 0.00002720
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.172
30% Bioavailability (F30%): 0.919

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.96 Plasma Protein Binding (PPB): 95.46%
Volume Distribution (VD): 0.352 Fu: 1.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.09 CYP1A2-substrate: 0.411
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.4
CYP2C9-inhibitor: 0.143 CYP2C9-substrate: 0.966
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.132
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 1.771 Half-life (T1/2): 0.808

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.067
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.164 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.686 Carcinogencity: 0.552
Eye Corrosion: 0.955 Eye Irritation: 0.987
Respiratory Toxicity: 0.761
*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
ENC000088 0.683 D0Z5BC 0.636
ENC000270 0.636 D0E4WR 0.543
ENC000720 0.634 D0FD0H 0.463
ENC000263 0.610 D0Y8DP 0.400
ENC000102 0.596 D0XN8C 0.397
ENC001228 0.596 D0O1PH 0.378
ENC000647 0.568 D0O1TC 0.356
ENC000075 0.543 D07ILQ 0.333
ENC000030 0.537 D0I4DQ 0.329
ENC000378 0.528 D03ZJE 0.319
*Note: the compound similarity was calculated by RDKIT.