Natural Product: ENC001228

NPs Basic Information

Download MOL File
Name
11-Mercaptoundecanoic acid
Molecular Formula C11H22O2S
IUPAC Name*
11-sulfanylundecanoic acid
SMILES
C(CCCCCS)CCCCC(=O)O
InChI
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKey
GWOLZNVIRIHJHB-UHFFFAOYSA-N
Synonyms
11-Mercaptoundecanoic acid; 71310-21-9; 11-Sulfanylundecanoic acid; Undecanoic acid, 11-mercapto-; 11-mercaptoundecanoicacid; 10-Caroboxy-1-decanethiol; 11-Sulfanylundecanoic acid #; SCHEMBL111144; DTXSID00337585; 11-Mercaptoundecanoic acid, 95%; 11-Mercaptoundecanoic acid, 98%; ZINC2164257; MFCD00022096; STL323763; AKOS015893928; CS-W014785; DB08171; GS-6888; DB-008035; FT-0698883; F11363; A866466; Q27097399
CAS 71310-21-9
PubChem CID 543502
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: 218.36 ALogp: 4.0
HBD: 2 HBA: 3
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 38.3 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.187 MDCK Permeability: 0.00002600
Pgp-inhibitor: 0.008 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.808
30% Bioavailability (F30%): 0.95

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 99.39%
Volume Distribution (VD): 0.435 Fu: 2.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.066 CYP1A2-substrate: 0.2
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.216
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.972
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.029

ADMET: Excretion

Clearance (CL): 6.439 Half-life (T1/2): 0.805

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.228
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.102 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.722 Carcinogencity: 0.316
Eye Corrosion: 0.937 Eye Irritation: 0.984
Respiratory Toxicity: 0.869
*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
ENC000102 0.773 D0Z5BC 0.596
ENC000270 0.705 D0E4WR 0.510
ENC000378 0.680 D0O1PH 0.479
ENC000551 0.654 D0XN8C 0.441
ENC000916 0.654 D07ILQ 0.435
ENC000466 0.642 D0FD0H 0.432
ENC000088 0.636 D05ATI 0.410
ENC000050 0.607 D05QNO 0.381
ENC001913 0.596 D0Y8DP 0.379
ENC000593 0.596 D0O1TC 0.378
*Note: the compound similarity was calculated by RDKIT.