Fistulosaponin A
PubChem CID: 46849333
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| Compound Synonyms | FISTULOSAPONIN A, (1S,2S,4S,8S,9S,12S,13R,16R)-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)icosa-6,18-dien-15-one, (1S,2S,4S,8S,9S,12S,13R,16R)-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]icosa-6,18-dien-15-one, CHEMBL1163177, 1233486-75-3 |
|---|---|
| Topological Polar Surface Area | 343.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (1S,2S,4S,8S,9S,12S,13R,16R)-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]icosa-6,18-dien-15-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C51H80O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFYDEFVOMLKLGX-FPTSCALKSA-N |
| Fcsp3 | 0.9019607843137256 |
| Logs | -3.452 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.877 |
| Compound Name | Fistulosaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.51 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1045.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1361098 |
| Inchi | InChI=1S/C51H80O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h8,19,21-22,24-26,29-49,52-53,55-64H,7,9-18H2,1-6H3/t19-,21-,22-,24+,25-,26-,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]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(CC4=O)C)CC[C@]7([C@H]6C[C@H]8[C@@H]7C(=C(O8)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)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