Natural Product: ENC001571

NPs Basic Information

Download MOL File
Name
Chlorflavonin
Molecular Formula C18H15ClO7
IUPAC Name*
2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC
InChI
InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
InChIKey
JLSQXYITDXJTKL-UHFFFAOYSA-N
Synonyms
Chlorflavonin; 23363-64-6; 3'-Chloro-2',5-dihydroxy-3,7,8-trimethoxyflavone; Chloroflavonin; CHEBI:3613; SCHEMBL3803000; Flavone, 3'-chloro-2',5-dihydroxy-3,7,8-trimethoxy-; DTXSID80177921; LMPK12113075; AKOS017096639; 4H-1-Benzopyran-4-one, 2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-; C10027; EN300-24196048; 3'-chloro-5,2'-dihydroxy-3,7,8-trimethoxyflavone; Q27106149; 2-(3-Chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one; 2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-1-benzopyran-4-one; 2-(3-Chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one #
CAS 23363-64-6
PubChem CID 5281606
ChEMBL ID NA
*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: 8-O-methylated flavonoids

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: 378.8 ALogp: 3.8
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 94.4 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.699

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.889 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.995 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 93.84%
Volume Distribution (VD): 0.712 Fu: 8.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.723 CYP1A2-substrate: 0.966
CYP2C19-inhibitor: 0.645 CYP2C19-substrate: 0.245
CYP2C9-inhibitor: 0.843 CYP2C9-substrate: 0.786
CYP2D6-inhibitor: 0.199 CYP2D6-substrate: 0.442
CYP3A4-inhibitor: 0.378 CYP3A4-substrate: 0.316

ADMET: Excretion

Clearance (CL): 3.473 Half-life (T1/2): 0.442

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.204
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.553
Rat Oral Acute Toxicity: 0.467 Maximum Recommended Daily Dose: 0.066
Skin Sensitization: 0.297 Carcinogencity: 0.169
Eye Corrosion: 0.003 Eye Irritation: 0.509
Respiratory Toxicity: 0.207
*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
ENC005522 0.772 D06GCK 0.458
ENC001772 0.474 D0G4KG 0.363
ENC002201 0.440 D02LZB 0.352
ENC003472 0.430 D09DHY 0.336
ENC003106 0.430 D0Y7TS 0.315
ENC005649 0.422 D04TDQ 0.311
ENC001751 0.412 D0K8KX 0.310
ENC001405 0.410 D0QD1G 0.292
ENC004990 0.410 D0D4HN 0.289
ENC002134 0.409 D0V8HJ 0.284
*Note: the compound similarity was calculated by RDKIT.