Uralsaponin F
PubChem CID: 86278342
Connections displayed (default: 10).
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| Compound Synonyms | Uralsaponin F, 22beta-Acetoxyl licorice saponin G2, UNII-053L27O50V, 053L27O50V, 1208004-79-8, beta-D-Glucopyranosiduronic acid, (3beta,4beta,20beta,22beta)-22-(acetyloxy)-20-carboxy-23-hydroxy-11-oxo-30-norolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-, 22.BETA.-ACETOXYL LICORICE SAPONIN G2, Q27236072, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,20.BETA.,22.BETA.)-22-(ACETYLOXY)-20-CARBOXY-23-HYDROXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL- |
|---|---|
| Topological Polar Surface Area | 314.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C44H64O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIHAASBKFLBOND-OUMVFDBLSA-N |
| Fcsp3 | 0.8409090909090909 |
| Logs | -2.577 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.304 |
| Compound Name | Uralsaponin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 897.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2515574000000065 |
| Inchi | InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13,15-17H2,1-7H3,(H,53,54)(H,55,56)(H,57,58)/t20-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37+,39+,40+,41-,42+,43+,44+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O |
| Nring | 7.0 |
| 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 - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients