3-(3,4-dihydroxyphenyl)-6-methoxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one
PubChem CID: 56674831
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-6-methoxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVUORASKJFBCTF-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.586 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.772 |
| Compound Name | 3-(3,4-dihydroxyphenyl)-6-methoxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.543724800000001 |
| Inchi | InChI=1S/C26H28O6/c1-25(2)8-5-9-26(3)22(25)11-15-20(30-4)13-21-23(24(15)32-26)18(29)12-19(31-21)14-6-7-16(27)17(28)10-14/h6-7,10,12-13,22,27-28H,5,8-9,11H2,1-4H3 |
| Smiles | CC1(CCCC2(C1CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients