Tomatidine
precursor
Showing entry for Tomatidine
Identification
- PhytoHub ID
- PHUB000855
- Name
- Tomatidine
- Systematic Name
- Not Available
- Synonyms
- 5alpha-tomatidan-3beta-ol
- CAS Number
- Not Available
- Average Mass
- 415.662
- Monoisotopic Mass
- 415.345029693
- Chemical Formula
- C27H45NO2
- IUPAC Name
- (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-16-ol
- InChI Key
- XYNPYHXGMWJBLV-VXPJTDKGSA-N
- InChI Identifier
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,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[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1
- Structure
Structure for Tomatidine
Calculated Properties
- Solubility (ALOGPS)
- 1.89e-04 g/l
- LogS (ALOGPS)
- -6.34
- LogP (ALOGPS)
- 4.72
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 41.49
- Refractivity
- 121.09679999999999
- Polarizability
- 51.867651146678305
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.541647886074307
- pKa (strongest acidic)
- 18.2963963211217
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 9629
- PubChem
- 65576
- ChEBI
- 95189
- Chemistry Dashboard
- DTXSID0037102
- PeakForestCompound
- 000655
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Steroid alkaloids
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Steroid alkaloids (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Tomatine | N-containing compounds | Alkaloids | Steroid alkaloids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal alkaloids
- Direct Parent Name
- Spirosolanes and derivatives
- Alternative Parent Names
- ["3-beta-hydroxysteroids", "Alkaloids and derivatives", "Azacyclic compounds", "Azaspirodecane derivatives", "Azasteroids and derivatives", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Oxacyclic compounds", "Piperidines", "Secondary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["3beta-hydroxy steroid", "Solanidines and alkaloid derivatives", "Steroidal alkaloids", "azaspiro compound", "oxaspiro compound"]
- Substituent Names
- ["3-beta-hydroxysteroid", "3-hydroxysteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azaspirodecane", "Azasteroid", "Cyclic alcohol", "Hemiaminal", "Hydrocarbon derivative", "Hydroxysteroid", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Piperidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Spirosolane skeleton", "Tetrahydrofuran"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found