Ginsenoside RA0
PubChem CID: 102601548
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| Compound Synonyms | Ginsenoside Ra0, 112722-00-6, DTXSID801317024, b-D-Glucopyranoside,(3b,12b)-20-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl O-b-D-glucopyranosyl-(1(R)2)-O-b-D-glucopyranosyl-(1(R)2)-(9ci) |
|---|---|
| Topological Polar Surface Area | 456.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Is Pains | False |
| Molecular Formula | C60H102O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDIAQNKCRRXZCD-JKIFXVOUSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 19.0 |
| Compound Name | Ginsenoside RA0 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1270.66 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1270.66 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1271.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.637377600000008 |
| Inchi | InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22-64)83-55)86-52-47(77)42(72)37(67)28(20-62)81-52/h10,25-55,61-78H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,57-,58+,59+,60-/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)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients