Natural Product: ENC005587

NPs Basic Information

Download MOL File
Name
8-n-butyrylneosolanio
Molecular Formula C26H38O7
IUPAC Name*
[10-hydroxy-1,5,9-trimethyl-2-(3-oxobutyl)-4-(2-oxopentyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]acetate
SMILES
CCCC(=O)CC1CC2(CCC(C)=O)C(C=C1C)OC1(C)C(O)C(OC(C)=O)C2(C)C12CO2
InChI
InChI=1S/C26H38O7/c1-7-8-19(29)12-18-13-25(10-9-16(3)27)20(11-15(18)2)33-24(6)21(30)22(32-17(4)28)23(25,5)26(24)14-31-26/h11,18,20-22,30H,7-10,12-14H2,1-6H3/t18-,20+,21+,22+,23+,24+,25-,26+/m0/s1
InChIKey
ORZXXBKDWPMJRL-BESFMAGQSA-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: Sesquiterpenoids
          • Direct Parent: Trichothecenes

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: 462.58 ALogp: 3.3
HBD: 1 HBA: 7
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 102.4 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.329

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.032 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.626 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.317 20% Bioavailability (F20%): 0.192
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.964 Plasma Protein Binding (PPB): 66.94%
Volume Distribution (VD): 0.971 Fu: 29.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.691
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.923
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.108
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.46
CYP3A4-inhibitor: 0.338 CYP3A4-substrate: 0.74

ADMET: Excretion

Clearance (CL): 8.635 Half-life (T1/2): 0.413

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.381
Drug-inuced Liver Injury (DILI): 0.296 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.967 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.018 Carcinogencity: 0.497
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.326
*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.