Uralsaponin X
PubChem CID: 91618087
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| Compound Synonyms | Uralsaponin X, PF9RBL8YHN, UNII-PF9RBL8YHN, 1616062-89-5, 3beta-O-(alpha-L-Rhamnopyranosyl-(1->2)-beta-D-glucuronopyranosyl-(1->2)-beta-D-glucuronopyranosyl)-22beta-acetoxy-11-oxo-olean-12-en-30-oic acid, beta-D-Glucopyranosiduronic acid, (3beta,20beta,22beta)-22-(acetyloxy)-20-carboxy-11-oxo-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-o-beta-D-glucopyranuronosyl-(1->2)-, Q27286524, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,22.BETA.)-22-(ACETYLOXY)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-.BETA.-D-GLUCOPYRANURONOSYL-(1->2)-, 3.BETA.-O-(.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL)-22.BETA.-ACETOXY-11-OXO-OLEAN-12-EN-30-OIC ACID |
|---|---|
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-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-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C50H74O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWRRYAWFDXCSDM-XTIAVVEZSA-N |
| Fcsp3 | 0.86 |
| Logs | -2.681 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.648 |
| Compound Name | Uralsaponin X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1026.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1026.47 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1027.099 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.074344000000001 |
| Inchi | InChI=1S/C50H74O22/c1-19-27(53)28(54)33(59)41(66-19)71-37-32(58)30(56)35(40(62)63)70-43(37)72-36-31(57)29(55)34(39(60)61)69-42(36)68-25-11-12-48(7)24(45(25,3)4)10-13-50(9)38(48)23(52)16-21-22-17-46(5,44(64)65)18-26(67-20(2)51)47(22,6)14-15-49(21,50)8/h16,19,22,24-38,41-43,53-59H,10-15,17-18H2,1-9H3,(H,60,61)(H,62,63)(H,64,65)/t19-,22-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+,37+,38+,41-,42+,43-,46+,47+,48-,49+,50+/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@@](C[C@H]8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O |
| Nring | 8.0 |
| 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