(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-1-(4,6,8-trihydroxy-9-oxoxanthen-3-yl)oxy-1,2-dihydrofuro[2,3-c]xanthen-6-one
PubChem CID: 162911569
Connections displayed (default: 10).
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-1-(4,6,8-trihydroxy-9-oxoxanthen-3-yl)oxy-1,2-dihydrofuro[2,3-c]xanthen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C31H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUWOPXYYXRECDX-LOYHVIPDSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -5.071 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.036 |
| Compound Name | (1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-1-(4,6,8-trihydroxy-9-oxoxanthen-3-yl)oxy-1,2-dihydrofuro[2,3-c]xanthen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 602.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.193733890909093 |
| Inchi | InChI=1S/C31H22O13/c1-31(2,40)30-29(41-16-6-4-12-22(36)19-14(34)7-10(32)8-17(19)42-27(12)25(16)39)21-18(43-30)9-15(35)20-23(37)11-3-5-13(33)24(38)26(11)44-28(20)21/h3-9,29-30,32-35,38-40H,1-2H3/t29-,30-/m1/s1 |
| Smiles | CC(C)([C@H]1[C@@H](C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O)O)OC5=C(C6=C(C=C5)C(=O)C7=C(C=C(C=C7O6)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients