2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]chromen-4-one
PubChem CID: 162990564
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEZMCWYLZASXII-XTKRMKPQSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.933 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.889 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3787411619047663 |
| Inchi | InChI=1S/C27H30O15/c28-7-18-23(36)24(37)25(38)27(42-18)40-10-4-14(31)19-16(5-10)41-26(9-1-2-12(29)13(30)3-9)11(20(19)33)6-17-22(35)21(34)15(32)8-39-17/h1-5,15,17-18,21-25,27-32,34-38H,6-8H2/t15-,17+,18+,21+,22+,23+,24+,25+,27-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)CC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients