Natural Product: ENC003386

NPs Basic Information

Download MOL File
Name
Preussilide C
Molecular Formula C25H32O4
IUPAC Name*
(2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
SMILES
C[C@@H]1CC2=CC(=C([C@@H]([C@H]2[C@@H](C1=O)C)/C=C(\C)/C=C(\C)/C=C/C(=O)O)CC(=O)C)C
InChI
InChI=1S/C25H32O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19,22,24H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+/m1/s1
InChIKey
MSPOBTULOAJOIR-DMMUAFCBSA-N
Synonyms
Preussilide C; CHEMBL4126187; J3.662.982G
CAS NA
PubChem CID 132489954
ChEMBL ID CHEMBL4126187
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Bicyclic monoterpenoids

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: 396.5 ALogp: 3.8
HBD: 1 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 71.4 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.855 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.011 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.177 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 97.28%
Volume Distribution (VD): 1.61 Fu: 1.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.125
CYP2C19-inhibitor: 0.09 CYP2C19-substrate: 0.694
CYP2C9-inhibitor: 0.466 CYP2C9-substrate: 0.58
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.132 CYP3A4-substrate: 0.464

ADMET: Excretion

Clearance (CL): 2.302 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.207
Drug-inuced Liver Injury (DILI): 0.86 AMES Toxicity: 0.082
Rat Oral Acute Toxicity: 0.638 Maximum Recommended Daily Dose: 0.899
Skin Sensitization: 0.775 Carcinogencity: 0.514
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.983
*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.