Natural Product: ENC002564

NPs Basic Information

Download MOL File
Name
(+)-(7S)-sydonic acid
Molecular Formula C15H22O4
IUPAC Name*
3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid
SMILES
CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O
InChI
InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKey
VZXPWVDKXCYHSI-HNNXBMFYSA-N
Synonyms
S-Sydonic acid; Sydonic acid; Sydonic acid, (S)-; (S)-(+)-Sydonic acid; (+)-(7S)-sydonic acid; RVU8KTT150; CHEBI:68223; 1137089-32-7; 3-Hydroxy-4-((1S)-1-hydroxy-1,5-dimethylhexyl)benzoic acid; Benzoic acid, 3-hydroxy-4-((1S)-1-hydroxy-1,5-dimethylhexyl)-; 3-Hydroxy-4-[(1S)-1-hydroxy-1,5-dimethylhexyl]benzoic acid; UNII-RVU8KTT150; MLS003373246; CHEMBL2361427; DTXSID601192492; ZINC13482266; SMR002048003; Q27136716; (S)-3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid; 3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid
CAS 1137089-32-7
PubChem CID 25775004
ChEMBL ID CHEMBL2361427
*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: 266.33 ALogp: 3.6
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.729

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.706 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0.002 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.129 Plasma Protein Binding (PPB): 75.98%
Volume Distribution (VD): 0.328 Fu: 30.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.092 CYP1A2-substrate: 0.48
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.307 CYP2C9-substrate: 0.195
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.106
CYP3A4-inhibitor: 0.069 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 4.184 Half-life (T1/2): 0.845

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.313
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.114 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.083 Carcinogencity: 0.028
Eye Corrosion: 0.011 Eye Irritation: 0.755
Respiratory Toxicity: 0.049
*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
ENC004442 0.776 D0BA6T 0.328
ENC005624 0.776 D05VIX 0.324
ENC003302 0.729 D0P7JZ 0.314
ENC002383 0.700 D02ZJI 0.301
ENC002565 0.700 D0K5CB 0.301
ENC002688 0.695 D08HVR 0.299
ENC002474 0.690 D0Y6KO 0.297
ENC005625 0.515 D0C4YC 0.295
ENC005622 0.507 D01WJL 0.295
ENC005623 0.507 D06GIP 0.295
*Note: the compound similarity was calculated by RDKIT.