Malonylginsenoside Rc
PubChem CID: 101835368
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| Compound Synonyms | Malonylginsenoside Rc, CHEMBL4215013, BDBM50450906, HY-N10152, 88140-36-7, CS-0356810 |
|---|---|
| Topological Polar Surface Area | 400.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Uniprot Id | Q9Y478 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C56H92O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOFHLCPZXZURFL-GPDZXBECSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.69 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.554 |
| Compound Name | Malonylginsenoside Rc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1164.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1164.59 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1165.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1293274000000055 |
| Inchi | InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25-,26+,27+,28-,29+,30+,31-,32+,33-,36-,37+,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,53-,54+,55+,56-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all