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[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(2S,3S,4R,5S,6R)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate

PubChem CID: 163010846

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Topological Polar Surface Area 391.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1900.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(2S,3S,4R,5S,6R)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
Prediction Hob 0.0
Xlogp -1.9
Molecular Formula C46H58O27
Prediction Swissadme 0.0
Inchi Key ITUXKSNBORWKBO-VYVXOIPHSA-N
Fcsp3 0.6086956521739131
Logs -3.514
Rotatable Bond Count 19.0
Logd 0.151
Compound Name [(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(2S,3S,4R,5S,6R)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1042.32
Formal Charge 0.0
Monoisotopic Mass 1042.32
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1042.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol -3.50713838082192
Inchi InChI=1S/C46H58O27/c1-16-38(64-17(2)49)36(59)42(66-19(4)51)44(63-16)62-15-29-33(56)39(65-18(3)50)37(60)43(71-29)72-41-35(58)32(55)28(14-48)70-46(41)73-40-34(57)31(54)27(13-47)69-45(40)67-22-10-23(52)30-24(53)12-25(68-26(30)11-22)20-6-8-21(61-5)9-7-20/h6-12,16,27-29,31-48,52,54-60H,13-15H2,1-5H3/t16-,27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4OC5=CC(=C6C(=C5)OC(=CC6=O)C7=CC=C(C=C7)OC)O)CO)O)O)CO)O)O)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients
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