Kizuta saponin K11
PubChem CID: 21636378
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| Compound Synonyms | Kizuta saponin K11, 97240-03-4, KizutasaponinK11, SCHEMBL2167371, YYMHTAGTVKFQOP-KZYQMVRLSA-, DTXSID701098506, HY-N7974, AKOS040758496, FS-7367, DA-74774, CS-0138906, 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester, InChI=1/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)3, O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-O-acetyl-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (3I(2),4I+/-)-3-[[2-O-(6-deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oate |
|---|---|
| Topological Polar Surface Area | 419.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C61H98O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYMHTAGTVKFQOP-KZYQMVRLSA-N |
| Fcsp3 | 0.9344262295081968 |
| Logs | -4.146 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.441 |
| Compound Name | Kizuta saponin K11 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1262.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1262.63 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1263.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.747853600000001 |
| Inchi | InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)30(64)21-79-54)87-52-45(74)41(70)37(66)26(2)82-52/h10,25-26,29-54,62,64-76H,11-24H2,1-9H3/t25-,26-,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-,57-,58-,59+,60+,61-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Hermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients