Rehmaglutoside F
PubChem CID: 71458987
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| Compound Synonyms | Rehmaglutoside F, ((1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-5-yl) (2E,4E)-5-((1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoate, [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate, CHEMBL2177290 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C30H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTOKILLOAVOZDX-OMBFFZQPSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.002 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.905 |
| Compound Name | Rehmaglutoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.458553200000001 |
| Inchi | InChI=1S/C30H46O12/c1-16(7-11-30(38)27(2,3)9-6-10-29(30,5)37)13-20(32)40-18-14-28(4,36)21-17(18)8-12-39-25(21)42-26-24(35)23(34)22(33)19(15-31)41-26/h7-8,11-13,17-19,21-26,31,33-38H,6,9-10,14-15H2,1-5H3/b11-7+,16-13+/t17-,18+,19+,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1 |
| Smiles | C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](CCCC4(C)C)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all