6'-Sinapoylgeniposide
PubChem CID: 46883088
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| Compound Synonyms | 6'-Sinapoylgeniposide, CHEMBL1078909, NCGC00384993-01, 1012306-66-9, NCGC00384993-01_C28H34O14_Methyl (1S,4aS,7aS)-1-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOFHAHMLGOFXAB-OBCDOPQVSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 6'-Sinapoylgeniposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.195 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4305234857142874 |
| Inchi | InChI=1S/C28H34O14/c1-36-17-8-13(9-18(37-2)22(17)31)4-7-20(30)39-12-19-23(32)24(33)25(34)28(41-19)42-27-21-14(10-29)5-6-15(21)16(11-40-27)26(35)38-3/h4-5,7-9,11,15,19,21,23-25,27-29,31-34H,6,10,12H2,1-3H3/b7-4+/t15-,19-,21-,23-,24+,25-,27+,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](CC=C4CO)C(=CO3)C(=O)OC)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients