Sitostanyl ferulate
PubChem CID: 11227138
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| Compound Synonyms | Sitostanyl ferulate, 117857-70-2, trans-Feruloylstigmastanole, Stigmastanol trans-ferulate, UNII-0VKV946D5B, 0VKV946D5B, [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, trans-Feruloylstigmastanol, Stigmastan-3-ol, 3-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta,5alpha)-, Stigmastan-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, [3beta(E),5alpha]-Sitostanyl Ferulate, Stigmastanol trans-Ferulate, (E)-(3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate, CHEMBL3799886, STIGMASTAN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.,5.ALPHA.)-, Q27231162, '(3beta,5alpha)-Stigmastan-3-yl 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate', (3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 106774-76-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@@H]C6)OC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H60O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAKOKKNCCBUUMP-HNBUMGCJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -7.236 |
| Rotatable Bond Count | 11.0 |
| Logd | 7.83 |
| Synonyms | sitostanyl ferulate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Sitostanyl ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 592.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.724166813953492 |
| Inchi | InChI=1S/C39H60O4/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/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31+,32-,33+,34+,38+,39-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[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 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140