(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 163047097
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C25H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOYNOOIIEKNLEF-SIKLNZKXSA-N |
| Fcsp3 | 0.24 |
| Logs | -5.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.692 |
| Compound Name | (2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.16193451764706 |
| Inchi | InChI=1S/C25H22O9/c1-29-15-5-4-6-16-20(15)21(28)13-10-18(31-3)24-25(23(13)32-16)33-19(11-26)22(34-24)12-7-8-14(27)17(9-12)30-2/h4-10,19,22,26-27H,11H2,1-3H3/t19-,22+/m0/s1 |
| Smiles | COC1=CC=CC2=C1C(=O)C3=CC(=C4C(=C3O2)O[C@H]([C@H](O4)C5=CC(=C(C=C5)O)OC)CO)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients