Lysikokianoside 1
PubChem CID: 44593371
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| Compound Synonyms | Lysikokianoside 1, CHEBI:69611, CHEMBL501046, DTXSID101100480, 126882-54-0, Q27137953, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside, (3I(2),16I+/-)-13,28-Epoxy-16-hydroxyoleanan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I(2)-D-glucopyranosyl-(1a4)]-I+/--L-arabinopyranoside, 3beta-O-{beta-D-xylopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->4)-{O-beta-D-glucopyranosyl-(1->2)}-alpha-L-arabinopyranosyl}-16alpha-hydroxy-13beta,28-epoxy oleanane |
|---|---|
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C52H86O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQENXAKENMICMF-UXYUNAJASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.965 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.278 |
| Compound Name | Lysikokianoside 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1046.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.968981800000007 |
| Inchi | InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients