[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate
PubChem CID: 118727146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3397957 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C30H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJLKAZQJDBQWKZ-GACAFGRPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.652 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.703 |
| Compound Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 614.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.877274472727275 |
| Inchi | InChI=1S/C30H30O14/c1-39-21-11-18(35)23-17(34)10-20(41-27(23)26(21)40-2)16-9-15(33)7-8-19(16)42-30-25(37)28(24(36)22(12-31)43-30)44-29(38)13-3-5-14(32)6-4-13/h3-9,11,20,22,24-25,28,30-33,35-37H,10,12H2,1-2H3/t20-,22+,24+,25+,28-,30+/m0/s1 |
| Smiles | COC1=C(C2=C(C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=C(C=C5)O)O)C(=C1)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients