Natural Product: ENC002059

NPs Basic Information

Download MOL File
Name
Solanapyrone G
Molecular Formula C17H21NO3
IUPAC Name*
6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-amino-2-oxopyran-3-carbaldehyde
SMILES
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)N
InChI
InChI=1S/C17H21NO3/c1-10-6-7-11-4-2-3-5-12(11)16(10)15-8-14(18)13(9-19)17(20)21-15/h6-12,16H,2-5,18H2,1H3/t10-,11+,12+,16+/m0/s1
InChIKey
IPMKAUAKEGAJNA-XSUJLISDSA-N
Synonyms
Solanapyrone G; C17H21NO3
CAS NA
PubChem CID 10755717
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 287.35 ALogp: 3.6
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.4 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.91 MDCK Permeability: 0.00016054
Pgp-inhibitor: 0 Pgp-substrate: 0.687
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.286
30% Bioavailability (F30%): 0.716

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.869 Plasma Protein Binding (PPB): 93.59%
Volume Distribution (VD): 1.557 Fu: 7.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.82 CYP1A2-substrate: 0.714
CYP2C19-inhibitor: 0.591 CYP2C19-substrate: 0.729
CYP2C9-inhibitor: 0.674 CYP2C9-substrate: 0.158
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.623
CYP3A4-inhibitor: 0.909 CYP3A4-substrate: 0.186

ADMET: Excretion

Clearance (CL): 2.045 Half-life (T1/2): 0.067

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.283
Drug-inuced Liver Injury (DILI): 0.689 AMES Toxicity: 0.135
Rat Oral Acute Toxicity: 0.132 Maximum Recommended Daily Dose: 0.788
Skin Sensitization: 0.511 Carcinogencity: 0.826
Eye Corrosion: 0.508 Eye Irritation: 0.489
Respiratory Toxicity: 0.963
*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.