NPs Basic Information

Name
bipolatoxin F
Molecular Formula C25H36O5
IUPAC Name*
12-(6-carboxyhept-5-en-2-yl)-14-hydroxy-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-2,8-diene-8-carboxylicacid
SMILES
CC(=CCCC(C)C1CC(O)C2(C)C=C3C(C)CCC3C(C(=O)O)=CCC12)C(=O)O
InChI
InChI=1S/C25H36O5/c1-14(6-5-7-16(3)23(27)28)19-12-22(26)25(4)13-20-15(2)8-9-17(20)18(24(29)30)10-11-21(19)25/h7,10,13-15,17,19,21-22,26H,5-6,8-9,11-12H2,1-4H3,(H,27,28)(H,29,30)/b16-7+,18-10+,20-13-/t14-,15+,17+,19+,21-,22+,25+/m0/s1
InChIKey
XJIOKKICXFEGLF-KCULXFCPSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Ophiobolane sesterterpeno

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: 416.56 ALogp: 4.8
HBD: 3 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 94.8 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.407

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.396 MDCK Permeability: 0.00000803
Pgp-inhibitor: 0.008 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.941 20% Bioavailability (F20%): 0.287
30% Bioavailability (F30%): 0.843

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.522 Plasma Protein Binding (PPB): 94.67%
Volume Distribution (VD): 0.568 Fu: 2.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.06 CYP1A2-substrate: 0.435
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.127 CYP2C9-substrate: 0.32
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.146
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.208

ADMET: Excretion

Clearance (CL): 1.399 Half-life (T1/2): 0.198

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.694
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.146 Maximum Recommended Daily Dose: 0.791
Skin Sensitization: 0.154 Carcinogencity: 0.267
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.973
*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.