5,7-Dihydroxy-3-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 11102162
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVHLXFVVOMQROE-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.33 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.159 |
| Compound Name | 5,7-Dihydroxy-3-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8700248 |
| Inchi | InChI=1S/C26H28O6/c1-11-16(27)8-19-20(23(11)29)24(30)14(10-31-19)12-7-13-18(9-17(12)28)32-26(4)6-5-15-22(26)21(13)25(15,2)3/h7-9,14-15,21-22,27-29H,5-6,10H2,1-4H3 |
| Smiles | CC1=C(C2=C(C=C1O)OCC(C2=O)C3=CC4=C(C=C3O)OC5(CCC6C5C4C6(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Canum (Plant) Rel Props:Source_db:cmaup_ingredients