methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylate
PubChem CID: 118727138
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| Compound Synonyms | CHEMBL3397948 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXOJDMDERVDHQN-RKHOIXOUSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.964 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.39 |
| Compound Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.684518666666668 |
| Inchi | InChI=1S/C24H26O12/c1-31-15-9-12(26)16-11(25)8-14(34-21(16)20(15)32-2)10-6-4-5-7-13(10)35-24-19(29)17(27)18(28)22(36-24)23(30)33-3/h4-7,9,14,17-19,22,24,26-29H,8H2,1-3H3/t14-,17-,18-,19+,22-,24+/m0/s1 |
| Smiles | COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)C(=C1)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients