Natural Product: ENC003421

NPs Basic Information

Download MOL File
Name
Peyronellin C
Molecular Formula C25H34O3
IUPAC Name*
(1aS,2R,7bR)-1a-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
SMILES
CC1=CC[C@@H]2[C@@]([C@H]1C[C@]34[C@@H](C=C5CCC(=O)C=C5[C@H]3O4)O)(CCCC2(C)C)C
InChI
InChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3/t19-,20-,21+,22+,24+,25-/m0/s1
InChIKey
SDLRNDWZNXRCGY-OHLCYODYSA-N
Synonyms
Peyronellin C; J3.515.443D
CAS NA
PubChem CID 132561491
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 382.5 ALogp: 3.4
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.8 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.522

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.655 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.94
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 89.89%
Volume Distribution (VD): 1.63 Fu: 3.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.473
CYP2C19-inhibitor: 0.396 CYP2C19-substrate: 0.848
CYP2C9-inhibitor: 0.543 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.214
CYP3A4-inhibitor: 0.901 CYP3A4-substrate: 0.733

ADMET: Excretion

Clearance (CL): 13.161 Half-life (T1/2): 0.59

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.803 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.39 Maximum Recommended Daily Dose: 0.568
Skin Sensitization: 0.387 Carcinogencity: 0.838
Eye Corrosion: 0.053 Eye Irritation: 0.193
Respiratory Toxicity: 0.967
*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.