[(2R,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 118707633
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| Compound Synonyms | CHEMBL3314495, BDBM50046959 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P37238 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIGHTWHFGRAECY-VOLQWMFUSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.412 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.523 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.872796643478263 |
| Inchi | InChI=1S/C32H30O14/c1-41-20-9-6-16(11-21(20)42-2)30-31(27(38)25-19(35)12-18(34)13-22(25)44-30)46-32-29(40)28(39)26(37)23(45-32)14-43-24(36)10-5-15-3-7-17(33)8-4-15/h3-13,23,26,28-29,32-35,37,39-40H,14H2,1-2H3/b10-5+/t23-,26-,28+,29-,32+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all