Natural Product: ENC005046

NPs Basic Information

Download MOL File
Name
bipolatoxin C
Molecular Formula C25H36O3
IUPAC Name*
8-(hydroxymethyl)-12-(6-hydroxy-6-methylhept-4-en-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8,12-trien-6-one
SMILES
CC1=CC(=O)C2C(CO)=CCC3C(C(C)CC=CC(C)(C)O)=CCC3(C)CC12
InChI
InChI=1S/C25H36O3/c1-16(7-6-11-24(3,4)28)19-10-12-25(5)14-20-17(2)13-22(27)23(20)18(15-26)8-9-21(19)25/h6,8,10-11,13,16,20-21,23,26,28H,7,9,12,14-15H2,1-5H3/b11-6+,18-8-/t16-,20+,21-,23-,25-/m0/s1
InChIKey
YSAOFRNQGRWXTI-SSVQWNSUSA-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: 384.56 ALogp: 4.8
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.543 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.944 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.047 20% Bioavailability (F20%): 0.236
30% Bioavailability (F30%): 0.079

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.969 Plasma Protein Binding (PPB): 84.35%
Volume Distribution (VD): 2.243 Fu: 5.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.177
CYP2C19-inhibitor: 0.076 CYP2C19-substrate: 0.597
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.116
CYP2D6-inhibitor: 0.248 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.914 CYP3A4-substrate: 0.348

ADMET: Excretion

Clearance (CL): 5.387 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.204 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.851
Skin Sensitization: 0.778 Carcinogencity: 0.944
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.948
*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.