Timosaponin A-I
PubChem CID: 46173862
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| Compound Synonyms | Timosaponin A-I, Timosaponin A I, (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxane-3,4,5-triol, (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol, CHEBI:80909, ZNEIIZNXGCIAAL-GEUMLUQESA-N, C17074, Q27151408 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C33H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNEIIZNXGCIAAL-GEUMLUQESA-N |
| Fcsp3 | 1.0 |
| Logs | -4.538 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.276 |
| Compound Name | Timosaponin A-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.317479400000002 |
| Inchi | InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17CCC(CO7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all