NPs Basic Information

Name
Sambutoxin B
Molecular Formula C28H37NO4
IUPAC Name*
3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILES
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
InChI
InChI=1S/C28H37NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1
InChIKey
COHPLDMKXPRICH-SGROPEQWSA-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: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Phenylpyridines
          • Direct Parent: Phenylpyridines

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: 451.61 ALogp: 6.3
HBD: 2 HBA: 5
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 71.7 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.487

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.687 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.737 Pgp-substrate: 0.201
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.688
30% Bioavailability (F30%): 0.59

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 98.44%
Volume Distribution (VD): 1.473 Fu: 1.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.227 CYP1A2-substrate: 0.892
CYP2C19-inhibitor: 0.874 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.623 CYP2C9-substrate: 0.96
CYP2D6-inhibitor: 0.099 CYP2D6-substrate: 0.62
CYP3A4-inhibitor: 0.426 CYP3A4-substrate: 0.568

ADMET: Excretion

Clearance (CL): 9.568 Half-life (T1/2): 0.021

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.923
Drug-inuced Liver Injury (DILI): 0.556 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.231 Maximum Recommended Daily Dose: 0.409
Skin Sensitization: 0.197 Carcinogencity: 0.045
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.879
*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.