Nuatigenin
precursor
Showing entry for Nuatigenin
Identification
- PhytoHub ID
- PHUB000015
- Name
- Nuatigenin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 430.629
- Monoisotopic Mass
- 430.308309832
- Chemical Formula
- C27H42O4
- IUPAC Name
- nuatigenin
- 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
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
- 51.49587359541742
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3963371594677016
- pKa (strongest acidic)
- 14.369273629173776
External Links
- ChEBI
- 15574
- PubChem
- 440453
- Chemistry Dashboard
- DTXSID10331493
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Oat | Cereals and cereal products | Publications | Show |
Metabolism
No metabolism information available
Nuatigenin