[4-[3,5-dihydroxy-4-oxo-7-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]oxychromen-2-yl]phenyl] (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoate
PubChem CID: 44412799
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL378564 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [4-[3,5-dihydroxy-4-oxo-7-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]oxychromen-2-yl]phenyl] (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQVHWSCAXZGPOV-MVZRGGIPSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.074 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.092 |
| Compound Name | [4-[3,5-dihydroxy-4-oxo-7-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]oxychromen-2-yl]phenyl] (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7447790372093042 |
| Inchi | InChI=1S/C27H30O16/c1-9(28)17(31)20(34)23(37)26(39)41-12-5-3-11(4-6-12)25-22(36)19(33)16-14(30)7-13(8-15(16)43-25)42-27(40)24(38)21(35)18(32)10(2)29/h3-10,17-18,20-21,23-24,28-32,34-38H,1-2H3/t9-,10-,17-,18-,20+,21+,23+,24+/m1/s1 |
| Smiles | C[C@H]([C@H]([C@@H]([C@@H](C(=O)OC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)[C@H]([C@H]([C@@H]([C@@H](C)O)O)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all