Natural Product: ENC003754

NPs Basic Information

Download MOL File
Name
Bipolenin C
Molecular Formula C19H30O4
IUPAC Name*
2-[(1R,6R,9S)-8-(acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate
SMILES
CC(=O)OCC[C@H]1[C@H]2C=C([C@@]1(CCCC2(C)C)C)COC(=O)C
InChI
InChI=1S/C19H30O4/c1-13(20)22-10-7-16-17-11-15(12-23-14(2)21)19(16,5)9-6-8-18(17,3)4/h11,16-17H,6-10,12H2,1-5H3/t16-,17+,19-/m0/s1
InChIKey
WBGWRVSBZUJVHK-SCTDSRPQSA-N
Synonyms
Bipolenin C
CAS NA
PubChem CID 139587715
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Dicarboxylic acids and de
          • Direct Parent: Dicarboxylic acids and de

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: 322.4 ALogp: 3.8
HBD: 0 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.55

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.57 MDCK Permeability: 0.00001950
Pgp-inhibitor: 0.995 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.648 Plasma Protein Binding (PPB): 74.22%
Volume Distribution (VD): 1.285 Fu: 31.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.425 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.439 CYP2C19-substrate: 0.792
CYP2C9-inhibitor: 0.295 CYP2C9-substrate: 0.145
CYP2D6-inhibitor: 0.116 CYP2D6-substrate: 0.175
CYP3A4-inhibitor: 0.587 CYP3A4-substrate: 0.432

ADMET: Excretion

Clearance (CL): 3.655 Half-life (T1/2): 0.228

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.6 AMES Toxicity: 0.863
Rat Oral Acute Toxicity: 0.355 Maximum Recommended Daily Dose: 0.153
Skin Sensitization: 0.317 Carcinogencity: 0.847
Eye Corrosion: 0.434 Eye Irritation: 0.427
Respiratory Toxicity: 0.942
*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.