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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.