Symplocososide A
PubChem CID: 44575721
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| Compound Synonyms | SYMPLOCOSOSIDE A, CHEMBL501908, 819855-79-3 |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-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]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C63H100O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIXOAAHDLBYLIC-DTMCBUNHSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.99 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.675 |
| Compound Name | Symplocososide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1224.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.67 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1225.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.435014000000002 |
| Inchi | InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24+/t31?,33-,34+,35-,36?,37+,38-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/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(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)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)/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