Schottenol 3-ferulate
PubChem CID: 157009744
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| Compound Synonyms | Schottenol 3-ferulate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Description | Schottenol 3-ferulate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Schottenol 3-ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Schottenol 3-ferulate can be found in corn, which makes schottenol 3-ferulate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Is Pains | False |
| Molecular Formula | C39H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGOCOVGWMXAQCQ-ODEGBJFNSA-N |
| Fcsp3 | 0.717948717948718 |
| Rotatable Bond Count | 11.0 |
| Synonyms | Schottenol 3-ferulate, Schottenol ferulate |
| Compound Name | Schottenol 3-ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 590.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 590.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.031267613953492 |
| Inchi | InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,32-,33?,34?,38+,39-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients