Natural Product: ENC005193

NPs Basic Information

Download MOL File
Name
(+)-epipyridone
Molecular Formula C23H29NO3
IUPAC Name*
6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
SMILES
CCC1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2C2C(C)CC(C)CC12C
InChI
InChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m1/s1
InChIKey
ZUJBUMRATOLVJT-FMFDSAJLSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromenopyridines

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: 367.49 ALogp: 5.1
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 62.3 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.747

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.798 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.004 Pgp-substrate: 0.055
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.127 Plasma Protein Binding (PPB): 98.69%
Volume Distribution (VD): 0.389 Fu: 0.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.428 CYP1A2-substrate: 0.763
CYP2C19-inhibitor: 0.848 CYP2C19-substrate: 0.38
CYP2C9-inhibitor: 0.826 CYP2C9-substrate: 0.968
CYP2D6-inhibitor: 0.573 CYP2D6-substrate: 0.827
CYP3A4-inhibitor: 0.744 CYP3A4-substrate: 0.37

ADMET: Excretion

Clearance (CL): 10.978 Half-life (T1/2): 0.174

ADMET: Toxicity

hERG Blockers: 0.256 Human Hepatotoxicity (H-HT): 0.232
Drug-inuced Liver Injury (DILI): 0.451 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.493 Maximum Recommended Daily Dose: 0.919
Skin Sensitization: 0.284 Carcinogencity: 0.031
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.715
*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.