Natural Product: ENC002092

NPs Basic Information

Download MOL File
Name
(S)-beta-hydroxypalmitic acid
Molecular Formula C16H32O3
IUPAC Name*
(3S)-3-hydroxyhexadecanoic acid
SMILES
CCCCCCCCCCCCC[C@@H](CC(=O)O)O
InChI
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
CBWALJHXHCJYTE-HNNXBMFYSA-N
Synonyms
(S)-beta-hydroxypalmitic acid; 3S-hydroxypalmitic acid; 3S-hydroxyhexadecanoic acid; (S)-3-hydroxypalmitic acid; (3S)-3-hydroxyhexadecanoic acid; (s)-3-hydroxyhexadecanoic acid; SCHEMBL6232663; CHEBI:37250; LMFA01050365; ZINC32838986; 16:0(3-OH); Q27117079
CAS 83780-74-9
PubChem CID 10989404
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: 272.42 ALogp: 5.8
HBD: 2 HBA: 3
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.437

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.029 MDCK Permeability: 0.00003840
Pgp-inhibitor: 0.014 Pgp-substrate: 0.173
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.273 Plasma Protein Binding (PPB): 97.15%
Volume Distribution (VD): 0.364 Fu: 1.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.082 CYP1A2-substrate: 0.185
CYP2C19-inhibitor: 0.079 CYP2C19-substrate: 0.273
CYP2C9-inhibitor: 0.252 CYP2C9-substrate: 0.984
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.048
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.026

ADMET: Excretion

Clearance (CL): 5.926 Half-life (T1/2): 0.741

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.019 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.451
Skin Sensitization: 0.856 Carcinogencity: 0.127
Eye Corrosion: 0.984 Eye Irritation: 0.987
Respiratory Toxicity: 0.763
*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
ENC001612 0.830 D07ILQ 0.548
ENC002101 0.742 D0P1RL 0.531
ENC000378 0.719 D0Z5SM 0.529
ENC001217 0.716 D0O1PH 0.526
ENC000466 0.712 D05ATI 0.493
ENC003362 0.694 D00AOJ 0.446
ENC000972 0.689 D0XN8C 0.418
ENC000050 0.677 D00FGR 0.407
ENC001159 0.676 D0I4DQ 0.386
ENC000781 0.667 D0T9TJ 0.373
*Note: the compound similarity was calculated by RDKIT.