[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 44566735
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL470714 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVACRDDCQWUEKZ-PBCNUSJZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.686 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.528 |
| Compound Name | [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.710518523076925 |
| Inchi | InChI=1S/C36H36O16/c1-16-26(41)28(43)30(45)35(48-16)47-15-23-33(51-24(40)12-7-17-5-3-2-4-6-17)29(44)31(46)36(50-23)52-34-27(42)25-21(39)13-20(38)14-22(25)49-32(34)18-8-10-19(37)11-9-18/h2-14,16,23,26,28-31,33,35-39,41,43-46H,15H2,1H3/b12-7+/t16-,23+,26-,28+,29+,30+,31+,33-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=CC=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all