Candidoside
PubChem CID: 70698089
Connections displayed (default: 10).
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| Compound Synonyms | candidoside, CHEBI:69609, (3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside, (3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranoside, Q27137952 |
|---|---|
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-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-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C52H86O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBXWAYPGKZDHIB-UPJKVGRYSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.617 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.26 |
| Compound Name | Candidoside |
| 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 | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.054181800000006 |
| Inchi | InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients