Sorbifoliaside E
PubChem CID: 66552778
Connections displayed (default: 10).
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| Compound Synonyms | sorbifoliaside E, CHEMBL2058431 |
|---|---|
| Topological Polar Surface Area | 421.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C59H94O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZZIBXVHHKOLOS-UZHRRJLMSA-N |
| Fcsp3 | 0.8983050847457628 |
| Logs | -2.594 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.226 |
| Compound Name | Sorbifoliaside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1218.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1218.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1219.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.121925000000004 |
| Inchi | InChI=1S/C59H94O26/c1-10-24(2)49(76)85-46-38(66)30(22-78-51-43(71)40(68)36(64)28(20-61)81-51)83-53(45(46)73)84-34-14-15-56(7)31(55(34,5)6)13-16-57(8)32(56)12-11-25-26-17-54(3,4)47(74)48(75)59(26,33(62)18-58(25,57)9)23-79-52-44(72)41(69)37(65)29(82-52)21-77-50-42(70)39(67)35(63)27(19-60)80-50/h10-11,26-32,34-48,50-53,60-61,63-75H,12-23H2,1-9H3/b24-10-/t26-,27+,28+,29+,30+,31-,32+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,50+,51+,52+,53-,56-,57+,58+,59-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC(=O)[C@@]6([C@H]5CC([C@H]([C@@H]6O)O)(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all