Oleoside dimethyl ester
PubChem CID: 14038300
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| Compound Synonyms | oleoside dimethyl ester, CHEMBL1087778, ACon1_001390, NCGC00180557-01, NCGC00180557-02, BRD-K52189678-001-01-2, NCGC00180557-02_C18H26O11_Methyl (2S,3Z,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | COC=O)C[C@H]/C=C/C))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q07869 |
| Iupac Name | methyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26O11 |
| Scaffold Graph Node Bond Level | C=C1CC=COC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYVUMEGNMQDSHO-ISEXSMSQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.939 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.123 |
| Synonyms | oleoside dimethylester |
| Esol Class | Very soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O |
| Compound Name | Oleoside dimethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 418.4 |
| 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 |
| Esol | -0.8413490000000006 |
| Inchi | InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18-/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)OC |
| Nring | 2.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all