Natural Product: ENC004959

NPs Basic Information

Download MOL File
Name
deoxyleporin B
Molecular Formula C22H25NO2
IUPAC Name*
10-methyl-4-phenyl-6-prop-1-enyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
SMILES
CC=CC1Oc2c(-c3ccccc3)c[nH]c(=O)c2C2C(C)CCCC12
InChI
InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m1/s1
InChIKey
ZBTREMSWPKVXFU-XOUBBZGBSA-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: 335.45 ALogp: 4.9
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 42.1 Aromatic Rings: 4
Heavy Atoms: 25 QED Weighted: 0.759

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.848 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0.108 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.178 Plasma Protein Binding (PPB): 98.43%
Volume Distribution (VD): 0.676 Fu: 1.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.565 CYP1A2-substrate: 0.755
CYP2C19-inhibitor: 0.897 CYP2C19-substrate: 0.41
CYP2C9-inhibitor: 0.861 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.415 CYP2D6-substrate: 0.512
CYP3A4-inhibitor: 0.824 CYP3A4-substrate: 0.361

ADMET: Excretion

Clearance (CL): 4.369 Half-life (T1/2): 0.085

ADMET: Toxicity

hERG Blockers: 0.118 Human Hepatotoxicity (H-HT): 0.092
Drug-inuced Liver Injury (DILI): 0.829 AMES Toxicity: 0.373
Rat Oral Acute Toxicity: 0.37 Maximum Recommended Daily Dose: 0.873
Skin Sensitization: 0.037 Carcinogencity: 0.052
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.362
*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.