3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 163016739
Connections displayed (default: 10).
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C34H42O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPNYNJAPZARORI-RDFJHPORSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.124 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.382 |
| Compound Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3008445272727327 |
| Inchi | InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(50-10)49-9-18-22(41)26(45)31(55-33-28(47)25(44)21(40)17(8-35)52-33)34(53-18)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10-,17-,18-,20-,21-,22+,24+,25+,26+,27+,28-,31-,32+,33+,34+/m1/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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients