NPs Basic Information

Name
(-)-1-Hydroxyboivinianic acid
Molecular Formula C12H12O5
IUPAC Name*
3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
SMILES
C[C@]1(CCC(=O)O1)C2=C(C=C(C=C2)C(=O)O)O
InChI
InChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)/t12-/m0/s1
InChIKey
QBZZGMOAQWNCHR-LBPRGKRZSA-N
Synonyms
(-)-1-hydroxyboivinianic acid
CAS NA
PubChem CID 146684273
ChEMBL ID NA
*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: 236.22 ALogp: 1.1
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.769

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.338 MDCK Permeability: 0.00001130
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.817

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.251 Plasma Protein Binding (PPB): 39.42%
Volume Distribution (VD): 0.252 Fu: 60.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.47
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.13
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.098 CYP3A4-substrate: 0.129

ADMET: Excretion

Clearance (CL): 9.957 Half-life (T1/2): 0.902

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.115
Drug-inuced Liver Injury (DILI): 0.825 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.148 Carcinogencity: 0.075
Eye Corrosion: 0.018 Eye Irritation: 0.407
Respiratory Toxicity: 0.118
*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
ENC003405 1.000 D01WJL 0.316
ENC004186 1.000 D0C4YC 0.316
ENC002280 0.565 D0N0RU 0.289
ENC004191 0.565 D0Y7PG 0.282
ENC004190 0.565 D07HBX 0.281
ENC002187 0.565 D0BA6T 0.269
ENC004193 0.556 D0V9EN 0.266
ENC004192 0.556 D02DPU 0.264
ENC003790 0.500 D08HVR 0.258
ENC000002 0.442 D0P7JZ 0.257
*Note: the compound similarity was calculated by RDKIT.