Natural Product: ENC002647

NPs Basic Information

Download MOL File
Name
5'-Epialtenuene
Molecular Formula C15H16O6
IUPAC Name*
(2R,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
SMILES
C[C@]12C[C@@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
InChI
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12+,15+/m1/s1
InChIKey
MMHTXEATDNFMMY-GMXABZIVSA-N
Synonyms
5'-Epialtenuene; CHEMBL482028; (2R,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CAS NA
PubChem CID 44575247
ChEMBL ID CHEMBL482028
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 292.28 ALogp: 0.7
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.736 MDCK Permeability: 0.00000677
Pgp-inhibitor: 0.003 Pgp-substrate: 0.099
Human Intestinal Absorption (HIA): 0.057 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.462 Plasma Protein Binding (PPB): 68.57%
Volume Distribution (VD): 0.304 Fu: 42.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.801
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.446
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.37

ADMET: Excretion

Clearance (CL): 6.767 Half-life (T1/2): 0.73

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.228 AMES Toxicity: 0.251
Rat Oral Acute Toxicity: 0.321 Maximum Recommended Daily Dose: 0.866
Skin Sensitization: 0.466 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.119
Respiratory Toxicity: 0.893
*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.