Natural Product: ENC004992

NPs Basic Information

Download MOL File
Name
botryospyrone D
Molecular Formula C13H16O5
IUPAC Name*
4-hydroxy-6,8-dimethoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILES
COc1cc2c(c(OC)c1C)C(=O)OC(C)C2O
InChI
InChI=1S/C13H16O5/c1-6-9(16-3)5-8-10(12(6)17-4)13(15)18-7(2)11(8)14/h5,7,11,14H,1-4H3/t7-,11-/m0/s1
InChIKey
VNZFGBOMNXGPEV-CPCISQLKSA-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: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 252.27 ALogp: 1.6
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.817

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.726 MDCK Permeability: 0.00002170
Pgp-inhibitor: 0.001 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.965 Plasma Protein Binding (PPB): 63.14%
Volume Distribution (VD): 0.746 Fu: 20.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.354 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.818
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.723
CYP3A4-inhibitor: 0.056 CYP3A4-substrate: 0.524

ADMET: Excretion

Clearance (CL): 7.077 Half-life (T1/2): 0.5

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.193
Drug-inuced Liver Injury (DILI): 0.323 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.055 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.065
Respiratory Toxicity: 0.065
*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.