Sorbifoliaside A
PubChem CID: 66552717
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| Compound Synonyms | sorbifoliaside A, CHEMBL2058157 |
|---|---|
| Topological Polar Surface Area | 477.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,10R,12aS,14aR,14bR)-8a-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-9,10-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C60H100O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOFDPGMKUXQIII-YVDNPAFXSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -2.332 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.842 |
| Compound Name | Sorbifoliaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1284.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1284.64 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.340772200000006 |
| Inchi | InChI=1S/C60H100O29/c1-55(2)16-24-23-8-9-31-57(5)12-11-32(88-52-45(76)41(72)36(67)28(86-52)20-80-50-43(74)38(69)33(64)25(17-61)83-50)56(3,4)30(57)10-13-59(31,7)58(23,6)14-15-60(24,49(79)48(55)78)22-82-54-47(89-53-46(77)40(71)35(66)27(19-63)85-53)42(73)37(68)29(87-54)21-81-51-44(75)39(70)34(65)26(18-62)84-51/h8,24-54,61-79H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all