Natural Product: ENC001622

NPs Basic Information

Download MOL File
Name
Isoeugenitol
Molecular Formula C11H10O4
IUPAC Name*
5,7-dihydroxy-2,8-dimethylchromen-4-one
SMILES
CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
InChI
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
InChIKey
XSSGQRFNGHRFBC-UHFFFAOYSA-N
Synonyms
Isoeugenitol; 5,7-dihydroxy-2,8-dimethylchromone; 479-06-1; KBio1_001073; Spectrum_000601; SpecPlus_000033; Spectrum2_000569; Spectrum3_000687; Spectrum4_001501; Spectrum5_000261; BSPBio_002413; KBioGR_002161; KBioSS_001081; SPECTRUM200449; DivK1c_006129; SPBio_000358; CHEMBL1371435; SCHEMBL18517012; CHEBI:92103; KBio2_001081; KBio2_003649; KBio2_006217; KBio3_001633; DTXSID601318026; CCG-38735; SDCCGMLS-0066885.P001; NCGC00095479-01; NCGC00095479-02; NCGC00178664-01; 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one; 5,7-dihydroxy-2,8-dimethyl-1-benzopyran-4-one; BRD-K05737787-001-02-2; Q27163895
CAS 479-06-1
PubChem CID 5318562
ChEMBL ID CHEMBL1371435
*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: 206.19 ALogp: 2.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.793 MDCK Permeability: 0.00001040
Pgp-inhibitor: 0.001 Pgp-substrate: 0.892
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.563

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 90.04%
Volume Distribution (VD): 0.66 Fu: 12.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.978 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.155 CYP2C19-substrate: 0.141
CYP2C9-inhibitor: 0.372 CYP2C9-substrate: 0.86
CYP2D6-inhibitor: 0.513 CYP2D6-substrate: 0.515
CYP3A4-inhibitor: 0.179 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 8.444 Half-life (T1/2): 0.795

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.087
Drug-inuced Liver Injury (DILI): 0.941 AMES Toxicity: 0.585
Rat Oral Acute Toxicity: 0.188 Maximum Recommended Daily Dose: 0.772
Skin Sensitization: 0.817 Carcinogencity: 0.151
Eye Corrosion: 0.169 Eye Irritation: 0.94
Respiratory Toxicity: 0.369
*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
ENC001518 0.667 D0FA2O 0.381
ENC001940 0.667 D0G4KG 0.368
ENC004786 0.608 D04AIT 0.342
ENC006031 0.566 D0K8KX 0.299
ENC001755 0.538 D06GCK 0.298
ENC004675 0.537 D07MGA 0.263
ENC005717 0.528 D0O6KE 0.261
ENC005716 0.528 D0N0OU 0.245
ENC001495 0.509 D0Y7PG 0.237
ENC001617 0.500 D0H2ZW 0.232
*Note: the compound similarity was calculated by RDKIT.