Uralsaponin D
PubChem CID: 102051868
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| Compound Synonyms | Uralsaponin D, 1262489-44-0, (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-21-carboxylic acid, (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-((2R,3R,4S,5S,6S)-6-carboxy-3-((2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo(19.2.1.02,19.05,18.06,15.09,14)tetracos-17-ene-21-carboxylic acid, HY-N8610, AKOS040762468, DA-78792, CS-0148726 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-21-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C42H58O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHJRJJRSKZLTFQ-AEZYHTSRSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.986 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.139 |
| Compound Name | Uralsaponin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 850.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 850.362 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 850.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.926229600000006 |
| Inchi | InChI=1S/C42H58O18/c1-37(2)19-7-10-41(6)30(18(43)13-16-17-14-42(35(53)54)15-21(57-36(42)55)38(17,3)11-12-40(16,41)5)39(19,4)9-8-20(37)56-34-29(25(47)24(46)28(59-34)32(51)52)60-33-26(48)22(44)23(45)27(58-33)31(49)50/h13,17,19-30,33-34,44-48H,7-12,14-15H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t17-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,33-,34+,38+,39-,40+,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C(=O)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients