Fistulosaponin C
PubChem CID: 46906322
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| Compound Synonyms | FISTULOSAPONIN C, CHEMBL1163179, 1233486-77-5 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-16-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-15-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C51H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHCOQEJRYQKMCC-XAAXISPVSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.097 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.762 |
| Compound Name | Fistulosaponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.455702800000002 |
| Inchi | InChI=1S/C51H82O23/c1-19(18-66-45-40(62)37(59)34(56)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(38(60)35(57)31(17-53)71-48)73-47-42(64)39(61)43(22(4)68-47)72-46-41(63)36(58)33(55)21(3)67-46/h7,19-22,24-26,28-48,52-53,55-65H,8-18H2,1-6H3/t19-,20-,21-,22-,24+,25-,26-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-,51+/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=C5[C@@]4(CC(=O)[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Fistulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all