Sarsasapogenin
precursor
Showing entry for Sarsasapogenin
Identification
- PhytoHub ID
- PHUB000017
- Name
- Sarsasapogenin
- Systematic Name
- Not Available
- Synonyms
- Parigenin
- CAS Number
- Not Available
- Average Mass
- 416.646
- Monoisotopic Mass
- 416.329045277
- Chemical Formula
- C27H44O3
- IUPAC Name
- (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol
- InChI Key
- GMBQZIIUCVWOCD-WWASVFFGSA-N
- InChI Identifier
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
- SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[[email protected]](C)[C@@]1(CC[[email protected]](C)CO1)O2
- Structure
Structure for Sarsasapogenin
Calculated Properties
- Solubility (ALOGPS)
- 3.28e-05 g/l
- LogS (ALOGPS)
- -7.10
- LogP (ALOGPS)
- 4.52
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 38.69
- Refractivity
- 119.41590000000001
- Polarizability
- 50.639335069529444
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3560752133131748
- pKa (strongest acidic)
- 18.2963963211217
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Oxanes", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Spirostan and derivatives", "Spirostanols and derivatives", "sapogenin", "spirostan"]
- Substituent Names
- ["3-beta-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Secondary alcohol", "Spirostane skeleton", "Steroid", "Tetrahydrofuran", "Triterpenoid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PS089401 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS089402 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS089403 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS089404 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS089501 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS089502 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS089503 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available