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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
Prediction Swissadme 0.0
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 6.0
Inchi Key IZJKNGKMGFLJCM-NICCLXCISA-N
Fcsp3 0.7222222222222222
Rotatable Bond Count 17.0
Heavy Atom Count 56.0
Compound Name Korolkoside
Prediction Hob Swissadme 0.0
Exact Mass 804.305
Formal Charge 0.0
Monoisotopic Mass 804.305
Isotope Atom Count 0.0
Molecular Complexity 1420.0
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 804.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Prediction Hob 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
Xlogp -1.3
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H52O20

  • 1. Outgoing r'ship FOUND_IN to/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients
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