Oleoside 11-Methyl Ester
PubChem CID: 10692563
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| Compound Synonyms | 60539-23-3, oleoside 11-methyl ester, Methyloleoside, 11-Methyloleoside, 2-[(2S,3E,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid, ELENOLIC ACID 2-O-GLUCOSIDE, 2-((2S,4S,E)-3-Ethylidene-5-(methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-4-yl)acetic acid, CHEBI:168822, ((2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl)acetic acid, [(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid, 2-((2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-4-yl)acetic acid, 2-(3-Ethylidene-5-(methoxycarbonyl)-2-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-4-yl)acetate, 2-[3-Ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetate, 2H-Pyran-4-acetic acid, 3-ethylidene-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (2S,3E,4S)-, 2H-Pyran-4-acetic acid, 3-ethylidene-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [2S-(2a,3E,4ss)]-, 11-Methyloleoside, Methyloleoside, Oleoside 11-methyl ester, CHEMBL4159745, SCHEMBL23494908, DTXSID501313328, 2-((2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-4-yl)acetic acid, 2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid, HY-N8882, Elenolic acid glucoside, HPLC Grade, MFCD09752800, AKOS040762057, FS-7441, AC-34501, DA-65406, CS-0149294, E87147 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C/C=C/[C@@H]OC=C[C@H]/6CC=O)O))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O11 |
| Scaffold Graph Node Bond Level | C=C1CC=COC1OC1CCCCO1 |
| Inchi Key | XSCVKBFEPYGZSL-JYVCFIOWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | oleoside 11-methyl ester |
| Esol Class | Very soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CC(=O)O, CO |
| Compound Name | Oleoside 11-Methyl Ester |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20000781 - 2. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172362461