Operculinoside B
PubChem CID: 54671548
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| Compound Synonyms | Operculinoside B, CHEBI:69310, CHEMBL1910786, Q27137651 |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,5S)-5-[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-3-[(2R,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-16-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-2-propan-2-yloxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C49H84O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OISDMADOIFBDNZ-XIWGVEJXSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.764 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.78 |
| Compound Name | Operculinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 976.561 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 976.561 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 977.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2657904000000055 |
| Inchi | InChI=1S/C49H84O19/c1-22(2)49(21-62-41-38(60)35(57)32(54)25(18-50)63-41)16-15-48(8,68-49)31-23-9-10-29-45(5)13-12-30(44(3,4)28(45)11-14-46(29,6)47(23,7)17-24(31)53)66-43-40(37(59)34(56)27(20-52)65-43)67-42-39(61)36(58)33(55)26(19-51)64-42/h22-43,50-61H,9-21H2,1-8H3/t23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45+,46-,47-,48+,49-/m1/s1 |
| Smiles | CC(C)[C@@]1(CC[C@@](O1)(C)[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)C)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)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Turpethum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Operculina Turpethum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all