Natural Product: ENC001090

NPs Basic Information

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Name
4-Hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid
Molecular Formula C12H14O3
IUPAC Name*
4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C
InChI
InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
InChIKey
LBSJJNAMGVDGCU-UHFFFAOYSA-N
Synonyms
1138-41-6; 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid; 3-dimethylallyl-4-hydroxybenzoic acid; 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid; CHEBI:31111; 3-Dimethylallyl-4-hydroxybenzoate; 4-hydroxy-3-prenylbenzoic acid; CHEBI:1845; CHEMBL452154; SCHEMBL1607531; 3-Prenyl-4-hydroxybenzoic acid; BAA13841; ZINC4654776; AKOS022648670; BS-45991; E84833; EN300-1663316; 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoicacid; Q27104191; Z1508916861; NCGC00385936-01!4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
CAS 1138-41-6
PubChem CID 443852
ChEMBL ID CHEMBL452154
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 206.24 ALogp: 3.0
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.745

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.908 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.002 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.14
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.173 Plasma Protein Binding (PPB): 94.38%
Volume Distribution (VD): 0.432 Fu: 6.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.157 CYP1A2-substrate: 0.124
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.166 CYP2C9-substrate: 0.15
CYP2D6-inhibitor: 0.139 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.073

ADMET: Excretion

Clearance (CL): 9.487 Half-life (T1/2): 0.936

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.787
Drug-inuced Liver Injury (DILI): 0.919 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.264 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.277 Carcinogencity: 0.142
Eye Corrosion: 0.022 Eye Irritation: 0.936
Respiratory Toxicity: 0.179
*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
ENC004987 1.000 D0C4YC 0.380
ENC004349 0.766 D01WJL 0.353
ENC004988 0.625 D0V9EN 0.339
ENC004350 0.547 D0BA6T 0.339
ENC004157 0.544 D08HVR 0.328
ENC000296 0.500 D0P7JZ 0.323
ENC000002 0.500 D07HBX 0.314
ENC004146 0.491 D0U0OT 0.311
ENC005851 0.481 D0Y6KO 0.303
ENC003717 0.475 D0I3RO 0.295
*Note: the compound similarity was calculated by RDKIT.