Uralsaponin Y
PubChem CID: 86278367
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| Compound Synonyms | Uralsaponin Y, UNII-2BU15C47BB, 2BU15C47BB, 1616062-90-8, 3beta-O-(alpha-Lrhamnopyranosyl-(1->2)-beta-D-glucuronopyranosyl-(1->2)-beta-dglucuronopyranosyl)glabrolide, beta-D-Glucopyranosiduronic acid, (3beta,20beta,22beta)-22,29-epoxy-11,29-dioxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-o-beta-D-glucopyranuronosyl-(1->2)-, Q27254534, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,22.BETA.)-22,29-EPOXY-11,29-DIOXOOLEAN-12-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-.BETA.-D-GLUCOPYRANURONOSYL-(1->2)-, 3.BETA.-O-(.ALPHA.-LRHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL-(1->2)-.BETA.-DGLUCURONOPYRANOSYL)GLABROLIDE |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C48H70O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSBMWWLCFVHYNK-XAAGFIOPSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.483 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.239 |
| Compound Name | Uralsaponin Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 966.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 966.446 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 967.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.032321600000001 |
| Inchi | InChI=1S/C48H70O20/c1-18-25(50)26(51)31(56)39(62-18)67-35-30(55)28(53)33(38(59)60)66-41(35)68-34-29(54)27(52)32(37(57)58)65-40(34)63-23-10-11-46(6)22(43(23,2)3)9-12-48(8)36(46)21(49)15-19-20-16-44(4)17-24(64-42(44)61)45(20,5)13-14-47(19,48)7/h15,18,20,22-36,39-41,50-56H,9-14,16-17H2,1-8H3,(H,57,58)(H,59,60)/t18-,20-,22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41-,44+,45+,46-,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7C[C@@]9(C[C@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients