5,8,10-Trihydroxy-2,2-dimethyl-9,12-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
PubChem CID: 16724087
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8,10-trihydroxy-2,2-dimethyl-9,12-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQUXPMPDPAMIHE-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.032 |
| Compound Name | 5,8,10-Trihydroxy-2,2-dimethyl-9,12-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.643566282352942 |
| Inchi | InChI=1S/C28H30O6/c1-14(2)7-9-16-20(29)13-19-23(31)21-22(30)17-11-12-28(5,6)34-25(17)18(10-8-15(3)4)26(21)33-27(19)24(16)32/h7-8,11-13,29-30,32H,9-10H2,1-6H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)OC3=C(C2=O)C(=C4C=CC(OC4=C3CC=C(C)C)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients