(2S)-5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 118727141
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| Compound Synonyms | CHEMBL3397951 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDQMLUOMAWRVGE-QDAPCJIVSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.957 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.033 |
| Compound Name | (2S)-5-hydroxy-8-methoxy-2-(2-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2259664705882365 |
| Inchi | InChI=1S/C23H26O11/c1-30-13-6-4-3-5-10(13)14-7-11(25)17-12(26)8-15(21(31-2)22(17)32-14)33-23-20(29)19(28)18(27)16(9-24)34-23/h3-6,8,14,16,18-20,23-24,26-29H,7,9H2,1-2H3/t14-,16+,18+,19-,20+,23+/m0/s1 |
| Smiles | COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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