Rehmaglutoside J
PubChem CID: 71453613
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| Compound Synonyms | Rehmaglutoside J, (2S,3R,4S,5S,6R)-2-(((1R,3R,4aS,5S,7R,7aR)-3-(((2R,3S,4S,5R,6S)-6-(((1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-5,7-dihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta(c)pyran-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aS,5S,7R,7aR)-3-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5,7-dihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2177294 |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,3R,4aS,5S,7R,7aR)-3-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-5,7-dihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C30H48O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBTFSCSMFJNYSX-NBELZLBJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.066 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.3 |
| Compound Name | Rehmaglutoside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.752415200000002 |
| Inchi | InChI=1S/C30H48O18/c1-29(40)6-12(32)10-3-4-42-25(17(10)29)47-28-24(39)22(37)20(35)15(45-28)9-43-16-5-11-13(33)7-30(2,41)18(11)26(46-16)48-27-23(38)21(36)19(34)14(8-31)44-27/h3-4,10-28,31-41H,5-9H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17+,18-,19+,20+,21-,22-,23+,24+,25-,26+,27-,28-,29-,30+/m0/s1 |
| Smiles | C[C@]1(C[C@@H]([C@@H]2[C@H]1[C@H](O[C@H](C2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H](C=CO4)[C@@H](C[C@]5(C)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all