Calendulagycoside A
PubChem CID: 44566498
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| Compound Synonyms | calendulagycoside A, Calendulaglycoside A, CHEMBL505495 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C54H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSCJAYPKBYRXEZ-HZPINHDXSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -2.776 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.302 |
| Compound Name | Calendulagycoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1118.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1119.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.645899600000007 |
| Inchi | InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)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 Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all