Symplocososide I
PubChem CID: 44566492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | symplocososide I, CHEMBL499858 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | methyl (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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C65H102O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCHGIXLNIKTVEP-BEROLFNESA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.94 |
| Rotatable Bond Count | 23.0 |
| Logd | 2.796 |
| Compound Name | Symplocososide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.68 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1267.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.922743400000002 |
| Inchi | InChI=1S/C65H102O24/c1-15-32(5)55(78)89-54-53(85-41(70)25-31(4)18-16-17-30(2)3)60(7,8)26-35-34-19-20-39-62(11)23-22-40(61(9,10)38(62)21-24-63(39,12)64(34,13)51(76)52(77)65(35,54)29-68)84-59-50(88-58-46(75)44(73)42(71)36(27-66)82-58)48(81-33(6)69)47(49(87-59)56(79)80-14)86-57-45(74)43(72)37(28-67)83-57/h17,19,25,32,35-40,42-54,57-59,66-68,71-77H,15-16,18,20-24,26-29H2,1-14H3/b31-25-/t32?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45+,46+,47-,48-,49-,50+,51-,52+,53-,54-,57-,58-,59+,62-,63+,64-,65-/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)OC)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