Natural Product: ENC003086

NPs Basic Information

Download MOL File
Name
Solaniol (sesquiterpene)
Molecular Formula C19H26O8
IUPAC Name*
[(4R,10R,11S)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
SMILES
CC1=CC2C(C[C@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14-,15-,16?,17?,18?,19?/m1/s1
InChIKey
TVZHDVCTOCZDNE-DIIGPTBUSA-N
Synonyms
Neosolaniol; Solaniol; Solaniol (sesquiterpene); 4-.beta.,15-Diacetoxy-3-.alpha.,8-.alpha.-dihydroxy-12,13-epoxytrichothec-9-ene; Trichothec-9-ene, 12,13-epoxy-4-.beta.,15-diacetoxy-3-.alpha.,8-.alpha.-dihydroxy-; Trichothec-9-ene-3-.alpha.,4-.beta.,8-.alpha.,15-tetrol, 12,13-epoxy-, 4,15-diacetate
CAS 36519-25-2
PubChem CID 91746574
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: 382.4 ALogp: -0.9
HBD: 2 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.412

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.377 MDCK Permeability: 0.00006120
Pgp-inhibitor: 0.106 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.905 20% Bioavailability (F20%): 0.857
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.155 Plasma Protein Binding (PPB): 24.92%
Volume Distribution (VD): 0.758 Fu: 66.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.098
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.054
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.303

ADMET: Excretion

Clearance (CL): 2.396 Half-life (T1/2): 0.225

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.578
Drug-inuced Liver Injury (DILI): 0.423 AMES Toxicity: 0.276
Rat Oral Acute Toxicity: 0.953 Maximum Recommended Daily Dose: 0.457
Skin Sensitization: 0.056 Carcinogencity: 0.099
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.318
*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.