precursor

Showing entry for Yamogenin

Identification

PhytoHub ID
PHUB000195
Name
Yamogenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
414.63
Monoisotopic Mass
414.313395212
Chemical Formula
C27H42O3
IUPAC Name
(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
InChI Key
WQLVFSAGQJTQCK-CAKNJAFZSA-N
InChI Identifier
InChI=1S/C27H42O3/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/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.52e-04 g/l
LogS (ALOGPS)
-5.88
LogP (ALOGPS)
4.15
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
38.69
Refractivity
120.26589999999999
Polarizability
50.54280747580518
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3962771891939112
pKa (strongest acidic)
18.204289505503816
Number of Rings
6
Rule of Five
Yes
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-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Oxanes", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans"]
External Descriptor Annotations
["Spirostanols and derivatives", "spirostan", "triterpenoid"]
Substituent Names
["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Delta-5-steroid", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Secondary alcohol", "Spirostane skeleton", "Steroid", "Tetrahydrofuran", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-6059500000-0dee6ed47f5a8123459e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4j-6194100000-50ea763a3ee64faf20362017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9053000000-e26c2d0fa5b36efed84f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5022900000-4a205b2b38d907244ca62017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-2039300000-474f3e16f6c21ec0612d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9034000000-fa8f41d2d22b5d6077182017-06-28View Spectrum

Food Sources

NameGroup
AsparagusVegetables, Other vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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