10-O-succinoylgeniposide
PubChem CID: 44255239
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| Compound Synonyms | 10-O-succinoylgeniposide, CHEMBL1077845 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4-[[(1S,4aS,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methoxy]-4-oxobutanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C21H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXIKOBSBFWQXOF-NLIZERCJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 10-O-succinoylgeniposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6744404000000013 |
| Inchi | InChI=1S/C21H28O13/c1-30-19(29)11-8-32-20(34-21-18(28)17(27)16(26)12(6-22)33-21)15-9(2-3-10(11)15)7-31-14(25)5-4-13(23)24/h2,8,10,12,15-18,20-22,26-28H,3-7H2,1H3,(H,23,24)/t10-,12-,15-,16-,17+,18-,20+,21+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)CCC(=O)O)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