NPs Basic Information

Name
Terreprenphenol B
Molecular Formula C12H14O4
IUPAC Name*
3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxybenzoic acid
SMILES
CC1([C@H](O1)CC2=C(C=CC(=C2)C(=O)O)O)C
InChI
InChI=1S/C12H14O4/c1-12(2)10(16-12)6-8-5-7(11(14)15)3-4-9(8)13/h3-5,10,13H,6H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKey
FTOBXGMWCGITQF-SNVBAGLBSA-N
Synonyms
Terreprenphenol B
CAS NA
PubChem CID 156582149
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: 222.24 ALogp: 1.7
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 70.1 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.77

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.206 MDCK Permeability: 0.00001040
Pgp-inhibitor: 0.001 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.226

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.147 Plasma Protein Binding (PPB): 58.75%
Volume Distribution (VD): 0.238 Fu: 24.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.092
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.071 CYP2C9-substrate: 0.161
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.114
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.117

ADMET: Excretion

Clearance (CL): 4.584 Half-life (T1/2): 0.912

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.42
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.219
Rat Oral Acute Toxicity: 0.505 Maximum Recommended Daily Dose: 0.382
Skin Sensitization: 0.424 Carcinogencity: 0.529
Eye Corrosion: 0.032 Eye Irritation: 0.874
Respiratory Toxicity: 0.223
*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
ENC004351 0.640 D0C4YC 0.365
ENC001090 0.547 D01WJL 0.340
ENC004987 0.547 D0BA6T 0.328
ENC000296 0.480 D08HVR 0.317
ENC000002 0.479 D0P7JZ 0.313
ENC004190 0.453 D0V9EN 0.305
ENC004191 0.453 D07HBX 0.302
ENC003790 0.439 D0U0OT 0.302
ENC001626 0.431 D0Y6KO 0.294
ENC002280 0.431 D0I3RO 0.286
*Note: the compound similarity was calculated by RDKIT.