Fistulosaponin D
PubChem CID: 46849661
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| Compound Synonyms | FISTULOSAPONIN D, CHEMBL1164372, 1233486-78-6 |
|---|---|
| Topological Polar Surface Area | 404.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| 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,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(2S,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 | -2.7 |
| Molecular Formula | C51H82O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACXKGAHADZRUQY-VEOZQBGPSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.63 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.05 |
| Compound Name | Fistulosaponin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1094.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1094.51 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1095.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8920904000000034 |
| Inchi | InChI=1S/C51H82O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-24,26-48,52-55,57-67H,6-18H2,1-4H3/t19-,20-,22+,23-,24-,26+,27-,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)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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