Natural Product: ENC004539

NPs Basic Information

Download MOL File
Name
6-O-methylaverufin
Molecular Formula C21H18O7
IUPAC Name*
3,7-dihydroxy-9-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C1CCCC(C)(O3)O1
InChI
InChI=1S/C21H18O7/c1-21-5-3-4-13(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(26-2)7-12(15)22/h6-8,13,22,25H,3-5H2,1-2H3/t13-,21+/m1/s1
InChIKey
DOWMCBYOVCRBEK-ASSNKEHSSA-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: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 382.37 ALogp: 3.2
HBD: 2 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 102.3 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.229 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.132 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 95.27%
Volume Distribution (VD): 0.523 Fu: 12.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.865 CYP1A2-substrate: 0.738
CYP2C19-inhibitor: 0.086 CYP2C19-substrate: 0.077
CYP2C9-inhibitor: 0.537 CYP2C9-substrate: 0.76
CYP2D6-inhibitor: 0.384 CYP2D6-substrate: 0.4
CYP3A4-inhibitor: 0.128 CYP3A4-substrate: 0.11

ADMET: Excretion

Clearance (CL): 7.133 Half-life (T1/2): 0.477

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.486
Drug-inuced Liver Injury (DILI): 0.965 AMES Toxicity: 0.656
Rat Oral Acute Toxicity: 0.07 Maximum Recommended Daily Dose: 0.734
Skin Sensitization: 0.863 Carcinogencity: 0.793
Eye Corrosion: 0.003 Eye Irritation: 0.172
Respiratory Toxicity: 0.644
*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.