Fistulosaponin E
PubChem CID: 46849662
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| Compound Synonyms | FISTULOSAPONIN E, CHEMBL1163172, 1233486-79-7 |
|---|---|
| Topological Polar Surface Area | 387.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,8S,9S,12S,13R,15R,16R)-16-[(2R,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-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C51H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CESQXMVGKMWMIP-NBPAHBNBSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -2.736 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.284 |
| Compound Name | Fistulosaponin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.925196600000004 |
| Inchi | InChI=1S/C51H82O24/c1-19(18-67-46-42(65)38(61)34(57)29(14-52)70-46)5-8-26-20(2)33-28(68-26)12-24-22-7-6-21-11-27(25(56)13-51(21,4)23(22)9-10-50(24,33)3)69-48-44(40(63)36(59)31(16-54)72-48)75-49-45(41(64)37(60)32(17-55)73-49)74-47-43(66)39(62)35(58)30(15-53)71-47/h6,19,22-25,27-49,52-66H,5,7-18H2,1-4H3/t19-,22+,23-,24-,25+,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 | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(C[C@H]([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)O)C)C)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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