3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
PubChem CID: 163045069
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBDMFJQEVDKJHR-QFOGVQQTSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.609 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.008 |
| Compound Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-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 | -2.6781411619047644 |
| Inchi | InChI=1S/C27H30O15/c1-37-12-6-13(30)17-15(7-12)39-23(10-2-4-11(29)5-3-10)24(20(17)34)41-27-25(21(35)19(33)16(8-28)40-27)42-26-22(36)18(32)14(31)9-38-26/h2-7,14,16,18-19,21-22,25-33,35-36H,8-9H2,1H3/t14-,16+,18+,19-,21-,22-,25+,26-,27-/m0/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@H](CO4)O)O)O)C5=CC=C(C=C5)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Mezereum (Plant) Rel Props:Source_db:cmaup_ingredients