Natural Product: ENC004322

NPs Basic Information

Download MOL File
Name
Pyrenosetin C
Molecular Formula C25H33NO5
IUPAC Name*
(2R,3R,3aS,5'R,5aR,7S,9aS,9bR)-5'-(hydroxymethyl)-1',4,7,9b-tetramethyl-3-(3-oxobut-1-enyl)spiro[3,3a,5a,6,7,8,9,9a-octahydrocyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione
SMILES
C[C@H]1CC[C@H]2[C@H](C1)C=C([C@H]3[C@@]2(C(=O)[C@]4([C@@H]3C=CC(=O)C)C(=O)[C@H](N(C4=O)C)CO)C)C
InChI
InChI=1S/C25H33NO5/c1-13-6-8-17-16(10-13)11-14(2)20-18(9-7-15(3)28)25(22(30)24(17,20)4)21(29)19(12-27)26(5)23(25)31/h7,9,11,13,16-20,27H,6,8,10,12H2,1-5H3/t13-,16+,17-,18+,19+,20+,24+,25-/m0/s1
InChIKey
LQXNTMMEAPEMLM-DMLHXFJKSA-N
Synonyms
Pyrenosetin C
CAS NA
PubChem CID 156581893
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 427.5 ALogp: 2.7
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 91.8 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.894 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.993 Pgp-substrate: 0.87
Human Intestinal Absorption (HIA): 0.294 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.931 Plasma Protein Binding (PPB): 69.31%
Volume Distribution (VD): 0.881 Fu: 28.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.331
CYP2C19-inhibitor: 0.061 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.068
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.058
CYP3A4-inhibitor: 0.389 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 9.765 Half-life (T1/2): 0.4

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.477 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.356 Maximum Recommended Daily Dose: 0.876
Skin Sensitization: 0.73 Carcinogencity: 0.927
Eye Corrosion: 0.024 Eye Irritation: 0.011
Respiratory Toxicity: 0.972
*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.