(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 162997490
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUSVYBFYIZNCHQ-QZQORQLSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.53881350909091 |
| Inchi | InChI=1S/C22H24O11/c1-30-12-6-11(31-22-20(29)18(27)16(25)14(8-23)33-22)7-13-15(12)17(26)19(28)21(32-13)9-2-4-10(24)5-3-9/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C(=O)[C@H]([C@@H](O2)C3=CC=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients