Symplocososide J
PubChem CID: 44566493
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| Compound Synonyms | symplocososide J, CHEMBL502506 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2680.0 |
| 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)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-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]-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 | 5.9 |
| Molecular Formula | C66H96O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCZPZIOLLOUAGS-TYFCTVMQSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.411 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.218 |
| Compound Name | Symplocososide J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1272.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1272.63 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1273.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.10324733333334 |
| Inchi | InChI=1S/C66H96O24/c1-31(2)16-15-17-32(3)26-42(71)86-54-55(90-57(81)34-18-13-12-14-19-34)66(30-69)36(27-61(54,5)6)35-20-21-40-63(9)24-23-41(62(7,8)39(63)22-25-64(40,10)65(35,11)52(77)53(66)78)85-60-51(89-59-47(76)45(74)43(72)37(28-67)83-59)49(82-33(4)70)48(50(88-60)56(79)80)87-58-46(75)44(73)38(29-68)84-58/h12-14,16,18-20,26,36-41,43-55,58-60,67-69,72-78H,15,17,21-25,27-30H2,1-11H3,(H,79,80)/b32-26-/t36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1 |
| Smiles | CC(=CCC/C(=C\C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(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)CO)OC(=O)C9=CC=CC=C9)/C)C |
| Nring | 9.0 |
| 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