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(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

PubChem CID: 102316658

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Compound Synonyms 97218-30-9, DTXSID901098871, (2S)-7-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a2)-O-[6-deoxy-I+/--L-mannopyranosyl-(1a6)]-I(2)-D-glucopyranosyl)oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
Topological Polar Surface Area 293.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1210.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp -2.2
Molecular Formula C34H44O19
Prediction Swissadme 0.0
Inchi Key LMWHBZYEUQWDBE-WDBBAESJSA-N
Fcsp3 0.6176470588235294
Logs -3.555
Rotatable Bond Count 9.0
Logd -0.166
Compound Name (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 756.248
Formal Charge 0.0
Monoisotopic Mass 756.248
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 756.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -2.7758305698113257
Inchi InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3/t11-,12-,19-,21+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+/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)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asterolasia Squamuligera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pluchea Dioscoridis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Stevia Alpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Strophanthus Eminii (Plant) Rel Props:Source_db:cmaup_ingredients
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