NPs Basic Information

Name
[(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] pentanoate
Molecular Formula C24H34O9
IUPAC Name*
[(1R,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] pentanoate
SMILES
CCCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C
InChI
InChI=1S/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22-,23+,24-/m0/s1
InChIKey
QXHICULSTMOREA-QFSIENHESA-N
Synonyms
8-n-Pentanoylneosolaniol
CAS NA
PubChem CID 139583257
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 466.5 ALogp: 1.0
HBD: 1 HBA: 9
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.261

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.277 MDCK Permeability: 0.00006800
Pgp-inhibitor: 0.898 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.397
30% Bioavailability (F30%): 0.913

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.337 Plasma Protein Binding (PPB): 51.61%
Volume Distribution (VD): 1.165 Fu: 30.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.093
CYP2C19-inhibitor: 0.074 CYP2C19-substrate: 0.608
CYP2C9-inhibitor: 0.102 CYP2C9-substrate: 0.034
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.076
CYP3A4-inhibitor: 0.568 CYP3A4-substrate: 0.376

ADMET: Excretion

Clearance (CL): 3.088 Half-life (T1/2): 0.755

ADMET: Toxicity

hERG Blockers: 0.114 Human Hepatotoxicity (H-HT): 0.747
Drug-inuced Liver Injury (DILI): 0.869 AMES Toxicity: 0.874
Rat Oral Acute Toxicity: 0.316 Maximum Recommended Daily Dose: 0.299
Skin Sensitization: 0.362 Carcinogencity: 0.06
Eye Corrosion: 0.004 Eye Irritation: 0.026
Respiratory Toxicity: 0.27
*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.