(2R,3R)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 162852392
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C24H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIXRDOIIRHBBIP-XMSQKQJNSA-N |
| Fcsp3 | 0.2083333333333333 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2R,3R)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 468.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.15826091764706 |
| Inchi | InChI=1S/C24H20O10/c1-30-16-5-10(6-17(31-2)21(16)29)22-18(9-25)34-24-14(32-22)4-3-12-20(28)19-13(27)7-11(26)8-15(19)33-23(12)24/h3-8,18,22,25-27,29H,9H2,1-2H3/t18-,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC5=CC(=CC(=C5C4=O)O)O)CO |
| 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