Symplocososide G
PubChem CID: 44566490
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| Compound Synonyms | symplocososide G, CHEMBL504509 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;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)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 | 5.6 |
| Molecular Formula | C64H100O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGZKUEHSCWAURC-MWQVYKFBSA-N |
| Fcsp3 | 0.84375 |
| Logs | -3.613 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.12 |
| Compound Name | Symplocososide G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1252.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1252.66 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1253.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.700175999999994 |
| Inchi | InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86-58)54(77)78)85-56-44(73)42(71)36(27-66)82-56/h16,18,24,31,34-39,41-53,56-58,65-67,70-76H,14-15,17,19-23,25-28H2,1-13H3,(H,77,78)/b30-24-/t31?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1 |
| Smiles | CCC(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[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)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)\CCC=C(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all