Natural Product: ENC001617

NPs Basic Information

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Name
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one
Molecular Formula C11H10O3
IUPAC Name*
7-hydroxy-2,5-dimethylchromen-4-one
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
InChI
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
InChIKey
CRNGFKXWIYTEPH-UHFFFAOYSA-N
Synonyms
Altechromone A; 38412-47-4; 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one; 7-hydroxy-2,5-dimethylchromen-4-one; 2,5Dimethyl7hydroxy chromone; 2,5-dimethyl-7-hydroxychromone; 4H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-; 7-Hydroxy-2,5-dimethyl-4H-chromen-4-one; 68L85KAC8Q; CHEMBL509319; 7-hydroxy-2,5-dimethylchromone; SCHEMBL18096537; DTXSID20415713; 2,5-Dimethyl-7-hydroxychromenone; CHEBI:173911; ZINC14447816; 7-Hydroxy-2,5-dimethyl-4H-chromone; 2,5-Dimethyl-7-oxidanyl-chromen-4-one; 7-Hydroxy-2,5-dimethyl-4H-chromen-4-one #; Q4736228
CAS 38412-47-4
PubChem CID 5316891
ChEMBL ID CHEMBL509319
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 190.19 ALogp: 1.9
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.726 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.72
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 86.09%
Volume Distribution (VD): 0.825 Fu: 17.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.554 CYP2C19-substrate: 0.338
CYP2C9-inhibitor: 0.251 CYP2C9-substrate: 0.923
CYP2D6-inhibitor: 0.495 CYP2D6-substrate: 0.896
CYP3A4-inhibitor: 0.245 CYP3A4-substrate: 0.267

ADMET: Excretion

Clearance (CL): 7.377 Half-life (T1/2): 0.76

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.357 AMES Toxicity: 0.437
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.868
Skin Sensitization: 0.747 Carcinogencity: 0.113
Eye Corrosion: 0.319 Eye Irritation: 0.983
Respiratory Toxicity: 0.477
*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
ENC003365 0.681 D04AIT 0.371
ENC006074 0.673 D0FA2O 0.371
ENC001620 0.647 D0G4KG 0.338
ENC001618 0.647 D0K8KX 0.324
ENC005932 0.647 D06GCK 0.305
ENC005306 0.647 D07EXH 0.265
ENC006070 0.647 D0S5CH 0.258
ENC001518 0.592 D0N0OU 0.255
ENC005178 0.583 D07MGA 0.253
ENC003990 0.559 D0O6KE 0.253
*Note: the compound similarity was calculated by RDKIT.