Natural Product: ENC001771

NPs Basic Information

Download MOL File
Name
5-O-Methylgenistein
Molecular Formula C16H12O5
IUPAC Name*
7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
SMILES
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChIKey
YSINCDVRUMTOPK-UHFFFAOYSA-N
Synonyms
5-O-Methylgenistein; Isoprunetin; 4569-98-6; 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one; 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one; Q2UG76ML8U; 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-; 5--O-Methylgenistein; 4',7-Dihydroxy-5-methoxyisoflavone; 5-methoxydaidzein; UNII-Q2UG76ML8U; MLS000877004; MEGxp0_000246; SCHEMBL2146848; CHEMBL1479463; ACon1_000367; DTXSID00196598; HMS2270K04; LMPK12050338; ZINC13124366; Isoprunetin, >=95% (LC/MS-ELSD); NCGC00169144-01; SMR000440622; ISOFLAVONE, 4',7-DIHYDROXY-5-METHOXY-; Q4639636; BRD-K92298498-001-01-1; NCGC00169144-02!7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
CAS 4569-98-6
PubChem CID 5748551
ChEMBL ID CHEMBL1479463
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isoflavonoids
        • Subclass: Isoflav-2-enes
          • Direct Parent: Isoflavones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 284.26 ALogp: 2.4
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.657 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.003 Pgp-substrate: 0.991
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.241

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.026 Plasma Protein Binding (PPB): 95.23%
Volume Distribution (VD): 0.536 Fu: 3.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.728
CYP2C19-inhibitor: 0.855 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.664 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.9 CYP2D6-substrate: 0.891
CYP3A4-inhibitor: 0.846 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 7.806 Half-life (T1/2): 0.869

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.062
Drug-inuced Liver Injury (DILI): 0.418 AMES Toxicity: 0.097
Rat Oral Acute Toxicity: 0.238 Maximum Recommended Daily Dose: 0.338
Skin Sensitization: 0.775 Carcinogencity: 0.28
Eye Corrosion: 0.031 Eye Irritation: 0.96
Respiratory Toxicity: 0.108
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001550 0.769 D0R2OA 0.384
ENC001576 0.638 D04AIT 0.376
ENC003703 0.551 D0K8KX 0.368
ENC001533 0.533 D07MGA 0.364
ENC001548 0.519 D06GCK 0.362
ENC001573 0.500 D06TJJ 0.337
ENC002475 0.500 D0Q9ON 0.319
ENC004475 0.495 D04XEG 0.319
ENC002757 0.466 D03UOT 0.306
ENC005038 0.465 D08LFZ 0.301
*Note: the compound similarity was calculated by RDKIT.