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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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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:

*Note: the compound similarity was calculated by RDKIT.