Natural Product: ENC001751

NPs Basic Information

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Name
Jaceosidin
Molecular Formula C17H14O7
IUPAC Name*
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
InChI
InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
InChIKey
GLAAQZFBFGEBPS-UHFFFAOYSA-N
Synonyms
Jaceosidin; 18085-97-7; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one; 4',5,7-Trihydroxy-3',6-dimethoxyflavone; CHEBI:66103; 5U4Y68G678; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one; JACEOSIDINE; JASEOCIDIN; CHEMBL487601; SCHEMBL3960077; UNII-5U4Y68G678; BDBM84984; DTXSID00171022; BCP10203; HY-N0831; LMPK12111235; MFCD01081948; SC3961; ZB1886; ZINC14779854; AKOS015917411; AC-7927; 4,5,7-Trihydroxy-3,6-dimethoxyflavone; AS-73451; CS-0009862; FT-0686647; S0931; 085T977; Q-100215; FLAVONE, 4',5,7-TRIHYDROXY-3',6-DIMETHOXY-; Q27134618; B0005-464792; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #
CAS 18085-97-7
PubChem CID 5379096
ChEMBL ID CHEMBL487601
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: O-methylated flavonoids
          • Direct Parent: 6-O-methylated flavonoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 330.29 ALogp: 1.7
HBD: 3 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 105.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.675

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.96 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.42 Pgp-substrate: 0.383
Human Intestinal Absorption (HIA): 0.064 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.859

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 93.45%
Volume Distribution (VD): 0.628 Fu: 13.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.95 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.24 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.726 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.477 CYP2D6-substrate: 0.769
CYP3A4-inhibitor: 0.45 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 4.742 Half-life (T1/2): 0.834

ADMET: Toxicity

hERG Blockers: 0.09 Human Hepatotoxicity (H-HT): 0.062
Drug-inuced Liver Injury (DILI): 0.898 AMES Toxicity: 0.471
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.342
Skin Sensitization: 0.871 Carcinogencity: 0.065
Eye Corrosion: 0.004 Eye Irritation: 0.913
Respiratory Toxicity: 0.342
*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.