5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
PubChem CID: 162810314
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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 | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJOUEDOXQGRSFR-FPVGNSELSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.574 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.024 |
| Compound Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.306441161904764 |
| Inchi | InChI=1S/C27H30O15/c1-37-11-4-2-10(3-5-11)15-8-14(30)18-13(29)6-12(7-16(18)39-15)38-25-23(35)21(33)24(36)27(41-25)42-26-22(34)20(32)19(31)17(9-28)40-26/h2-8,17,19-29,31-36H,9H2,1H3/t17-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients