Rehmaglutoside C
PubChem CID: 71451794
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| Compound Synonyms | Rehmaglutoside C, ((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) 3,5-dimethoxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate, [(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] 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate, CHEMBL2177298 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| 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] 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C30H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCPUTZOAXAJLIB-WJTAVRCFSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.561 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.141 |
| Compound Name | Rehmaglutoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 674.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4051918851063876 |
| Inchi | InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13-,16+,17+,18+,19-,20+,21+,22-,23+,24+,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)O[C@@H]3C[C@]([C@@H]4[C@H]3C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Nepeta Glutinosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Reference: