Natural Product: ENC006087

NPs Basic Information

Download MOL File
Name
3-methy ether-fusaruhin
Molecular Formula C16H16O7
IUPAC Name*
5,10-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
SMILES
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(OC)OC3
InChI
InChI=1S/C16H16O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,18-19H,5-6H2,1-3H3
InChIKey
PWMFGOSJHPPEPT-UHFFFAOYSA-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: 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: 320.3 ALogp: 1.4
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 102.3 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.803

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.324 MDCK Permeability: 0.00000742
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.223 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 92.68%
Volume Distribution (VD): 0.847 Fu: 11.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.947 CYP1A2-substrate: 0.944
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.135 CYP2C9-substrate: 0.809
CYP2D6-inhibitor: 0.291 CYP2D6-substrate: 0.245
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 3.62 Half-life (T1/2): 0.892

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.147
Drug-inuced Liver Injury (DILI): 0.826 AMES Toxicity: 0.645
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.079
Skin Sensitization: 0.344 Carcinogencity: 0.955
Eye Corrosion: 0.004 Eye Irritation: 0.126
Respiratory Toxicity: 0.742
*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.