Nuatigenin
precursor
Showing entry for Nuatigenin
Identification
- PhytoHub ID
- PHUB000015
- Name
- Nuatigenin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 430.629
- Monoisotopic Mass
- 430.308309832
- Chemical Formula
- C27H42O4
- IUPAC Name
- (1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
- InChI Key
- NELZMZLNTYWIPD-MLBSDYKWSA-N
- InChI Identifier
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
- SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2
- Structure
Structure for Nuatigenin
Calculated Properties
- Solubility (ALOGPS)
- 4.54e-03 g/l
- LogS (ALOGPS)
- -4.98
- LogP (ALOGPS)
- 3.20
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 58.92
- Refractivity
- 121.79399999999998
- Polarizability
- 51.45945620846557
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3963371594677016
- pKa (strongest acidic)
- 14.369273629173774
- Number of Rings
- 6
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15574
- PubChem
- 440453
- Chemistry Dashboard
- DTXSID10331493
- PeakForestCompound
- 000010
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Furospirostanes and derivatives
- Direct Parent Name
- Furospirostanes and derivatives
- Alternative Parent Names
- ["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
- External Descriptor Annotations
- ["Furospirostanols and derivatives", "Furostan and derivatives", "sapogenin", "spirostan"]
- 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", "Furospirostane-skeleton", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "Tetrahydrofuran", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Oat | Cereals and cereal products | Publications | Show |
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