Natural Product: ENC003106

NPs Basic Information

Download MOL File
Name
Aliarin
Molecular Formula C22H24O8
IUPAC Name*
5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
SMILES
CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)CO
InChI
InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3
InChIKey
VLVYYPSDJMDDBM-UHFFFAOYSA-N
Synonyms
Aliarin; 84294-77-9; 5,7-DIHYDROXY-2-[4-HYDROXY-3-(4-HYDROXY-3-METHYLBUTYL)PHENYL]-3,6-DIMETHOXYCHROMEN-4-ONE; CHEBI:185664; J3.644.852K; 3,6-Dimethoxy-3'-[3-(hydroxymethyl)butyl]-4',5,7-trihydroxyflavone
CAS NA
PubChem CID 91886680
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: Flavones
          • Direct Parent: 3'-prenylated flavones

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: 416.4 ALogp: 3.5
HBD: 4 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 126.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.456

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.921 MDCK Permeability: 0.00000873
Pgp-inhibitor: 0.926 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 96.74%
Volume Distribution (VD): 0.546 Fu: 5.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.868 CYP1A2-substrate: 0.893
CYP2C19-inhibitor: 0.316 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.779 CYP2C9-substrate: 0.764
CYP2D6-inhibitor: 0.58 CYP2D6-substrate: 0.331
CYP3A4-inhibitor: 0.329 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 4.532 Half-life (T1/2): 0.808

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.079
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.523
Rat Oral Acute Toxicity: 0.11 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.706 Carcinogencity: 0.033
Eye Corrosion: 0.003 Eye Irritation: 0.762
Respiratory Toxicity: 0.061
*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
ENC001751 0.526 D06GCK 0.466
ENC002626 0.520 D0K8KX 0.420
ENC001573 0.444 D04AIT 0.346
ENC001772 0.438 D0G4KG 0.298
ENC001571 0.430 D07MGA 0.277
ENC005522 0.425 D0U3YB 0.268
ENC001529 0.420 D0AZ8C 0.268
ENC002471 0.414 D0QD1G 0.267
ENC002475 0.396 D02LZB 0.256
ENC001405 0.394 D0Y7TS 0.256
*Note: the compound similarity was calculated by RDKIT.