Timosaponin B II
PubChem CID: 53486384
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| Compound Synonyms | 136656-07-0, Timosaponin-BII, DTXSID80704897, PUBCHEM_53486384, AKOS025402320, AC-8054, (6R)-2-{[(3R,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (6R)-2-[(2S)-4-[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-16-[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C45H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SORUXVRKWOHYEO-WHLCQZNSSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.527 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.15 |
| Compound Name | Timosaponin B II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 921.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.140020800000006 |
| Inchi | InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22?,23+,24-,25-,26-,27+,28+,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,39+,40?,41?,42?,43-,44-,45?/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6[C@@H](C(C([C@H](O6)CO)O)O)OC7C(C(C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)COC8C(C(C([C@H](O8)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients