(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 163015611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-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 | C26H24O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYMAQUKJWPJDTA-CVDCTZTESA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.827 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.607 |
| Compound Name | (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 496.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.239012711111113 |
| Inchi | InChI=1S/C26H24O10/c1-30-14-6-5-7-15-20(14)21(28)13-10-18(33-4)25-26(24(13)34-15)35-19(11-27)23(36-25)12-8-16(31-2)22(29)17(9-12)32-3/h5-10,19,23,27,29H,11H2,1-4H3/t19-,23-/m0/s1 |
| Smiles | COC1=CC=CC2=C1C(=O)C3=CC(=C4C(=C3O2)O[C@H]([C@@H](O4)C5=CC(=C(C(=C5)OC)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