Natural Product: ENC003278

NPs Basic Information

Download MOL File
Name
8-Propionyl-neosolaniol
Molecular Formula C22H30O9
IUPAC Name*
[(2R,4S,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] propanoate
SMILES
CCC(=O)O[C@H]1C[C@]2(C(C=C1C)OC3[C@@H]([C@H](C2(C34CO4)C)OC(=O)C)O)COC(=O)C
InChI
InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1
InChIKey
ZSGWJLBSFZRJAT-ZCJGQMPNSA-N
Synonyms
8-propionylneosolaniol; 8-Propionyl-neosolaniol; P-NEO
CAS NA
PubChem CID 102515220
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: 438.5 ALogp: 0.1
HBD: 1 HBA: 9
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.261 MDCK Permeability: 0.00007210
Pgp-inhibitor: 0.961 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.357 20% Bioavailability (F20%): 0.374
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.305 Plasma Protein Binding (PPB): 32.40%
Volume Distribution (VD): 1.044 Fu: 44.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.648
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.044
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.345 CYP3A4-substrate: 0.401

ADMET: Excretion

Clearance (CL): 3.347 Half-life (T1/2): 0.233

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.624
Drug-inuced Liver Injury (DILI): 0.835 AMES Toxicity: 0.427
Rat Oral Acute Toxicity: 0.937 Maximum Recommended Daily Dose: 0.175
Skin Sensitization: 0.066 Carcinogencity: 0.125
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.102
*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.