Natural Product: ENC002565

NPs Basic Information

Download MOL File
Name
4-((1S)-1,5-Dihydroxy-1,5-dimethylhexyl)-3-hydroxybenzoic acid
Molecular Formula C15H22O5
IUPAC Name*
4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
SMILES
C[C@](CCCC(C)(C)O)(C1=C(C=C(C=C1)C(=O)O)O)O
InChI
InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKey
YCUWMGPYKGLQQF-HNNXBMFYSA-N
Synonyms
Hydroxysydonic acid, (S)-; Hydroxysydonic acid, (+)-; (S)-10-Hydroxysydonic acid; 43S25549XL; 4-((1S)-1,5-Dihydroxy-1,5-dimethylhexyl)-3-hydroxybenzoic acid; Benzoic acid, 4-((1S)-1,5-dihydroxy-1,5-dimethylhexyl)-3-hydroxy-; 1675975-90-2; CHEMBL3577365; UNII-43S25549XL; ZINC13482269
CAS 1675975-90-2
PubChem CID 25775008
ChEMBL ID CHEMBL3577365
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 282.33 ALogp: 2.0
HBD: 4 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.007 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.005 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.093

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 47.12%
Volume Distribution (VD): 0.348 Fu: 51.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.57
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.048 CYP2C9-substrate: 0.146
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.078

ADMET: Excretion

Clearance (CL): 6.24 Half-life (T1/2): 0.881

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.216
Drug-inuced Liver Injury (DILI): 0.723 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.057 Carcinogencity: 0.019
Eye Corrosion: 0.007 Eye Irritation: 0.764
Respiratory Toxicity: 0.012
*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
ENC002383 1.000 D05VIX 0.333
ENC002564 0.700 D0BA6T 0.319
ENC002688 0.672 D0K5CB 0.311
ENC005624 0.667 D02ZJI 0.311
ENC004442 0.667 D0P7JZ 0.306
ENC003401 0.645 D0Y6KO 0.289
ENC003302 0.625 D0C4YC 0.286
ENC003717 0.545 D01WJL 0.286
ENC005626 0.493 D0SS4P 0.276
ENC002474 0.471 D08HVR 0.271
*Note: the compound similarity was calculated by RDKIT.