Polygalasaponin Xxviii
PubChem CID: 197711
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| Compound Synonyms | 176182-01-7, 3-O-beta-D-Glucopyranosyl presenegenin-28-O-beta-D-galactopyranosyl-(1-3)-beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-fucopyranoside, 3-O-beta-D-glucopyranosyl pesenegenin 28-O-beta-D-xylopyranosyl (1-->4)-alpha-L-rhamnopyranosyl (1-->2)-beta-D-fucopyranosyl ester, HY-N12578, CS-0997015 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C53H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVWTUWYHUKDWNS-LHJNYBJOSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -4.915 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.433 |
| Compound Name | Polygalasaponin Xxviii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1105.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.823132200000007 |
| Inchi | InChI=1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,20-55)15-14-52/h8,21-22,24-45,54-66H,9-20H2,1-7H3,(H,67,68)/t21-,22+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44+,45+,49-,50-,51+,52+,53+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients