NPs Basic Information

Name
botryospyrone B
Molecular Formula C12H12O5
IUPAC Name*
8-hydroxy-5,6-dimethoxy-3-methylisochromen-1-one
SMILES
COc1cc(O)c2c(=O)oc(C)cc2c1OC
InChI
InChI=1S/C12H12O5/c1-6-4-7-10(12(14)17-6)8(13)5-9(15-2)11(7)16-3/h4-5,13H,1-3H3
InChIKey
QWONVQPTHUEVQQ-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 1.8
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 68.9 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.867

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.756 MDCK Permeability: 0.00001770
Pgp-inhibitor: 0.006 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.104

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.134 Plasma Protein Binding (PPB): 78.39%
Volume Distribution (VD): 0.783 Fu: 19.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.957 CYP1A2-substrate: 0.969
CYP2C19-inhibitor: 0.213 CYP2C19-substrate: 0.775
CYP2C9-inhibitor: 0.209 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.111 CYP2D6-substrate: 0.784
CYP3A4-inhibitor: 0.109 CYP3A4-substrate: 0.308

ADMET: Excretion

Clearance (CL): 6.897 Half-life (T1/2): 0.544

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.161
Drug-inuced Liver Injury (DILI): 0.857 AMES Toxicity: 0.224
Rat Oral Acute Toxicity: 0.24 Maximum Recommended Daily Dose: 0.084
Skin Sensitization: 0.565 Carcinogencity: 0.041
Eye Corrosion: 0.336 Eye Irritation: 0.939
Respiratory Toxicity: 0.215
*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
ENC004675 0.712 D0G4KG 0.435
ENC001940 0.564 D06GCK 0.386
ENC002113 0.526 D0AO5H 0.316
ENC006014 0.526 D0FA2O 0.310
ENC002134 0.514 D02LZB 0.287
ENC006031 0.508 D0Y7TS 0.287
ENC003472 0.500 D0D4HN 0.284
ENC001631 0.493 D0W8WB 0.280
ENC005162 0.492 D0C1SF 0.276
ENC003430 0.486 D07MGA 0.274
*Note: the compound similarity was calculated by RDKIT.