(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID: 118727139
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| Compound Synonyms | CHEMBL3397949 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWFFWURECCTPGO-DYRYEQCVSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.942 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.376 |
| Compound Name | (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.097198085714287 |
| Inchi | InChI=1S/C23H26O12/c1-31-14-7-11(27)16-10(26)6-13(33-22(16)21(14)32-2)17-9(25)4-3-5-12(17)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-5,7,13,15,18-20,23-25,27-30H,6,8H2,1-2H3/t13-,15+,18+,19-,20+,23+/m0/s1 |
| Smiles | COC1=C(C2=C(C(=O)C[C@H](O2)C3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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