1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 156015691
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4640435 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C40H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBRPTOLGBBFYDT-QXJPNZIPSA-N |
| Fcsp3 | 0.275 |
| Logs | -3.792 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.006 |
| Compound Name | 1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.744747872727276 |
| Inchi | InChI=1S/C40H36O15/c1-51-38(49)33-30(19-4-10-22(42)11-5-19)31(20-6-12-23(43)13-7-20)34(33)39(50)52-17-29-35(46)36(47)37(48)40(55-29)53-24-14-25(44)32-26(45)16-27(54-28(32)15-24)18-2-8-21(41)9-3-18/h2-16,29-31,33-37,40-44,46-48H,17H2,1H3/t29-,30+,31-,33-,34+,35-,36+,37-,40-/m1/s1 |
| Smiles | COC(=O)[C@@H]1[C@H]([C@H]([C@@H]1C(=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)O)O)O)O)O)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients