Natural Product: ENC004459

NPs Basic Information

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Name
Fusarubin methyl ether
Molecular Formula C16H16O7
IUPAC Name*
(3S)-6,9-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
SMILES
C[C@]1(CC2=C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)OC
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/h4,17,20H,5-6H2,1-3H3/t16-/m0/s1
InChIKey
CJSFAAOEUUKNEL-INIZCTEOSA-N
Synonyms
Fusarubin methyl ether
CAS NA
PubChem CID 163184438
ChEMBL ID NA
*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: 320.29 ALogp: 1.7
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.804

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.326 MDCK Permeability: 0.00000923
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.081 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.129

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 91.70%
Volume Distribution (VD): 0.93 Fu: 11.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.95 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.169 CYP2C9-substrate: 0.781
CYP2D6-inhibitor: 0.282 CYP2D6-substrate: 0.206
CYP3A4-inhibitor: 0.16 CYP3A4-substrate: 0.314

ADMET: Excretion

Clearance (CL): 4.015 Half-life (T1/2): 0.887

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.277
Drug-inuced Liver Injury (DILI): 0.688 AMES Toxicity: 0.633
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.068
Skin Sensitization: 0.52 Carcinogencity: 0.936
Eye Corrosion: 0.005 Eye Irritation: 0.195
Respiratory Toxicity: 0.864
*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.