Natural Product: ENC004991

NPs Basic Information

Download MOL File
Name
botryospyrone C
Molecular Formula C11H12O5
IUPAC Name*
4,6,8-trihydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILES
Cc1c(O)cc2c(c1O)C(=O)OC(C)C2O
InChI
InChI=1S/C11H12O5/c1-4-7(12)3-6-8(9(4)13)11(15)16-5(2)10(6)14/h3,5,10,12-14H,1-2H3/t5-,10-/m0/s1
InChIKey
HJNAWPQQYUNASP-RRAGMBSWSA-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: 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

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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: 224.21 ALogp: 1.0
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.004 MDCK Permeability: 0.00000856
Pgp-inhibitor: 0.001 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.39 Plasma Protein Binding (PPB): 87.74%
Volume Distribution (VD): 0.719 Fu: 12.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.53 CYP1A2-substrate: 0.877
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.205
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.581
CYP2D6-inhibitor: 0.138 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 12.314 Half-life (T1/2): 0.822

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.099
Drug-inuced Liver Injury (DILI): 0.7 AMES Toxicity: 0.11
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.16
Skin Sensitization: 0.371 Carcinogencity: 0.041
Eye Corrosion: 0.004 Eye Irritation: 0.551
Respiratory Toxicity: 0.237
*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.