Jasminoside
PubChem CID: 23786444
Connections displayed (default: 10).
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| Compound Synonyms | Jasminoside, 82451-18-1, MEGxp0_001454, ACon1_001040, NCGC00169733-01, BRD-K73636052-001-01-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1CC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | COC=O)C[C@H]/C=C/COC=O)/C=C/cccccc6))))))))))))/[C@@H]OC=C6C=O)O)))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCC1CCCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC=C1CC=COC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGHUOJAZXGSFRI-HOWDAYCMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -1.728 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.051 |
| Synonyms | jasminoside |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, c/C=C/C(=O)OC |
| Compound Name | Jasminoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.7577771538461566 |
| Inchi | InChI=1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9-/t16-,18+,21+,22-,23+,25-,26-/m0/s1 |
| Smiles | COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jasminum Elongatum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Jasminum Humile (Plant) Rel Props:Reference:ISBN:9780387706375