Operculinoside D
PubChem CID: 54671550
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| Compound Synonyms | Operculinoside D, CHEBI:69312, CHEMBL1910829, Q27137653 |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C48H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHBOIROQVADHLU-COBIJELOSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.905 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.959 |
| Compound Name | Operculinoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.545 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 963.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.910923000000004 |
| Inchi | InChI=1S/C48H82O19/c1-43(2)26-11-15-46(6)27(45(26,5)14-12-28(43)64-42-39(36(58)33(55)25(20-51)63-42)65-40-37(59)34(56)31(53)23(18-49)61-40)10-9-21-30(22(52)17-47(21,46)7)48(8)16-13-29(66-48)44(3,4)67-41-38(60)35(57)32(54)24(19-50)62-41/h21-42,49-60H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,45+,46-,47-,48+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@H]([C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)C)(C)C)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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Operculina Turpethum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all