Dodonaeaside A
PubChem CID: 46883104
Connections displayed (default: 10).
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| Compound Synonyms | Dodonaeaside A, CHEMBL1078921 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C57H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKGKAFZGBWHFKI-OHYFOYNPSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.994 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.404 |
| Compound Name | Dodonaeaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1140.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1140.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1141.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.932809600000005 |
| Inchi | InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12-,25-13-/t27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,54-,55+,56-,57-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients