Natural Product: ENC000925

NPs Basic Information

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Name
Anhydrofusarubin
Molecular Formula C15H12O6
IUPAC Name*
5,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione
SMILES
CC1=CC2=C(CO1)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O
InChI
InChI=1S/C15H12O6/c1-6-3-7-8(5-21-6)14(18)11-9(16)4-10(20-2)15(19)12(11)13(7)17/h3-4,17-18H,5H2,1-2H3
InChIKey
ZFYMKRBESCDJHI-UHFFFAOYSA-N
Synonyms
ANHYDROFUSARUBIN; 79383-28-1; 64421-39-2; 1H-Naphtho(2,3-c)pyran-5,10-dione, 6,9-dihydroxy-7-methoxy-3-methyl-; CHEMBL1224817; DTXSID10214676; 5,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione; 1H-Naphtho(2,3-c)pyran-6,9-dione, 5,10-dihydroxy-7-methoxy-3-methyl-; 3-Methyl-5,10-dihydroxy-7-methoxy-1H-naphtho[2,3-c]pyran-6,9-dione
CAS 64421-39-2
PubChem CID 157509
ChEMBL ID CHEMBL1224817
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isochromanequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isochromanequinones

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: 288.25 ALogp: 2.4
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.771

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.981 MDCK Permeability: 0.00000623
Pgp-inhibitor: 0.005 Pgp-substrate: 0.053
Human Intestinal Absorption (HIA): 0.45 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.569

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 89.52%
Volume Distribution (VD): 0.556 Fu: 15.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.812 CYP1A2-substrate: 0.958
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.073
CYP2C9-inhibitor: 0.55 CYP2C9-substrate: 0.618
CYP2D6-inhibitor: 0.423 CYP2D6-substrate: 0.27
CYP3A4-inhibitor: 0.107 CYP3A4-substrate: 0.097

ADMET: Excretion

Clearance (CL): 6.527 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.84 AMES Toxicity: 0.279
Rat Oral Acute Toxicity: 0.227 Maximum Recommended Daily Dose: 0.86
Skin Sensitization: 0.935 Carcinogencity: 0.405
Eye Corrosion: 0.004 Eye Irritation: 0.886
Respiratory Toxicity: 0.162
*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.