10-O-Acetylgeniposide
PubChem CID: 6324916
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| Compound Synonyms | 10-O-Acetylgeniposide, CHEMBL1078435 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Is Pains | False |
| Molecular Formula | C19H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOXQKSBAJJTUOX-BZDYRZRUSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 10-O-Acetylgeniposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8654172000000011 |
| Inchi | InChI=1S/C19H26O11/c1-8(21)27-6-9-3-4-10-11(17(25)26-2)7-28-18(13(9)10)30-19-16(24)15(23)14(22)12(5-20)29-19/h3,7,10,12-16,18-20,22-24H,4-6H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1 |
| Smiles | CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients