Korolkoside
PubChem CID: 11814758
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| Compound Synonyms | korolkoside, methyl (2S,3R,4S)-4-[[(2R,4aR,6S,7R,8R,8aS)-6-[[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, methyl (2S,3R,4S)-4-(((2R,4aR,6S,7R,8R,8aS)-6-(((2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl)oxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano(3,2-d)(1,3)dioxin-2-yl)methyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, CHEMBL506020, SCHEMBL20572323, 359868-39-6 |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(2R,4aR,6S,7R,8R,8aS)-6-[[(2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Is Pains | False |
| Molecular Formula | C36H52O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZJKNGKMGFLJCM-NICCLXCISA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 17.0 |
| Compound Name | Korolkoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.305 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 804.305 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 804.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8950104000000048 |
| Inchi | InChI=1S/C36H52O20/c1-7-15-17(9-23(45-3)46-4)19(31(43)47-5)12-50-33(15)56-36-29(42)27(40)30-22(53-36)14-49-24(54-30)10-18-16(8-2)34(51-13-20(18)32(44)48-6)55-35-28(41)26(39)25(38)21(11-37)52-35/h7-8,12-13,15-18,21-30,33-42H,1-2,9-11,14H2,3-6H3/t15-,16-,17+,18+,21-,22-,24-,25-,26+,27-,28-,29-,30-,33+,34+,35+,36+/m1/s1 |
| Smiles | COC(C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O)O)C=C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients