Natural Product: ENC003592

NPs Basic Information

Download MOL File
Name
Asperpyrone E
Molecular Formula C32H26O9
IUPAC Name*
4,5-dihydroxy-9-(10-hydroxy-5,7-dimethoxy-3-methyl-1-oxo-4H-phenanthren-9-yl)-10-methoxy-2-methylbenzo[h]chromen-8-one
SMILES
CC1=CC(=O)C2=C(C1)C3=C(C=C(C=C3OC)OC)C(=C2O)C4=C(C5=C6C(=C(C=C(O6)C)O)C(=CC5=CC4=O)O)OC
InChI
InChI=1S/C32H26O9/c1-13-6-17-25-18(11-16(38-3)12-23(25)39-4)27(30(37)26(17)19(33)7-13)29-22(36)10-15-9-21(35)28-20(34)8-14(2)41-32(28)24(15)31(29)40-5/h7-12,34-35,37H,6H2,1-5H3
InChIKey
KVCRJELRKNDEHT-UHFFFAOYSA-N
Synonyms
Asperpyrone E
CAS NA
PubChem CID 139583607
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Phenanthrols
          • Direct Parent: Phenanthrols

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: 554.5 ALogp: 3.9
HBD: 3 HBA: 9
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 132.0 Aromatic Rings: 6
Heavy Atoms: 41 QED Weighted: 0.229

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.563 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0.417 Pgp-substrate: 0.047
Human Intestinal Absorption (HIA): 0.836 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 79.12%
Volume Distribution (VD): 0.348 Fu: 26.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.662 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.458 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.644 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.798
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 3.936 Half-life (T1/2): 0.152

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.102
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.177
Rat Oral Acute Toxicity: 0.136 Maximum Recommended Daily Dose: 0.96
Skin Sensitization: 0.793 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.901
Respiratory Toxicity: 0.161
*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.