7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID: 44575349
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| Compound Synonyms | CHEMBL447376 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P12527 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZPYAAMCBWUTTF-IAONIYDGSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.402 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.228 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.422288361904765 |
| Inchi | InChI=1S/C29H34O13/c1-12-13(2)39-28(26(35)23(12)32)38-11-21-24(33)25(34)27(36)29(42-21)40-16-8-17(30)22-18(31)10-19(41-20(22)9-16)14-4-6-15(37-3)7-5-14/h4-10,12-13,21,23-30,32-36H,11H2,1-3H3/t12-,13-,21+,23+,24+,25-,26+,27+,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)C |
| 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;npass_chem_all