Fistulosaponin B
PubChem CID: 46849495
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| Compound Synonyms | FISTULOSAPONIN B, (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-6-hydroxy-16-((2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy-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, (1S,2S,4S,6R,7S,8R,9S,12S,13R,16R)-6-hydroxy-16-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-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, CHEMBL1163906, 1233486-76-4 |
|---|---|
| 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)-6-hydroxy-16-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-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 | -2.2 |
| Molecular Formula | C51H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHGHRHMITMISMP-YNDRNILPSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.09 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.53 |
| Compound Name | Fistulosaponin B |
| 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 | -4.109202800000003 |
| Inchi | InChI=1S/C51H82O23/c1-19(18-66-45-39(61)38(60)35(57)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(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)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[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)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