(4S)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one
PubChem CID: 156011095
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| Compound Synonyms | CHEMBL4633335, BDBM50537873 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMFWMMAUSUDYPZ-KYQZKZLUSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.644 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.133 |
| Compound Name | (4S)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.636302457142859 |
| Inchi | InChI=1S/C30H30O12/c1-39-21-10-15(5-9-19(21)33)18-11-24(35)40-22-12-20(34)29(42-30-28(38)27(37)26(36)23(13-31)41-30)17(25(18)22)8-4-14-2-6-16(32)7-3-14/h2-10,12,18,23,26-28,30-34,36-38H,11,13H2,1H3/b8-4+/t18-,23+,26+,27-,28+,30-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC(=O)OC3=C2C(=C(C(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/C=C/C5=CC=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients