Natural Product: ENC000880

NPs Basic Information

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Name
5-Deoxyfusarubin
Molecular Formula C15H14O6
IUPAC Name*
3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
SMILES
CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
InChI
InChI=1S/C15H14O6/c1-15(19)5-9-10(6-21-15)14(18)12-8(13(9)17)3-7(20-2)4-11(12)16/h3-4,16,19H,5-6H2,1-2H3
InChIKey
RYQOFJPFFVZQTC-UHFFFAOYSA-N
Synonyms
5-Deoxyfusarubin; 132899-05-9; 9-desmethylherbarine; 3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione; CHEMBL4204528; DTXSID40927863; 3,4-Dihydro-3,9-dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-5,10-dione; 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3,9-dihydroxy-7-methoxy-3-methyl-; 3,9-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione
CAS 132899-05-9
PubChem CID 125572
ChEMBL ID CHEMBL4204528
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isochromanequinones
        • Subclass: Benzoisochromanequinones
          • Direct Parent: Benzoisochromanequinones

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: 290.27 ALogp: 1.0
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: 0.817

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.419 MDCK Permeability: 0.00000737
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.13 20% Bioavailability (F20%): 0.032
30% Bioavailability (F30%): 0.14

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 93.43%
Volume Distribution (VD): 0.955 Fu: 8.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.768
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.093
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.857
CYP2D6-inhibitor: 0.429 CYP2D6-substrate: 0.234
CYP3A4-inhibitor: 0.233 CYP3A4-substrate: 0.161

ADMET: Excretion

Clearance (CL): 5.139 Half-life (T1/2): 0.9

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.828 AMES Toxicity: 0.708
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.287
Skin Sensitization: 0.348 Carcinogencity: 0.95
Eye Corrosion: 0.004 Eye Irritation: 0.221
Respiratory Toxicity: 0.635
*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.