3,6,8-Trihydroxy-2-methoxy-1-(7-methyl-3-methylidene-2-oxooct-6-enyl)xanthen-9-one
PubChem CID: 11058959
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,8-trihydroxy-2-methoxy-1-(7-methyl-3-methylidene-2-oxooct-6-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVHQWNPUPAOMKU-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.978 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.073 |
| Compound Name | 3,6,8-Trihydroxy-2-methoxy-1-(7-methyl-3-methylidene-2-oxooct-6-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.752077348387098 |
| Inchi | InChI=1S/C24H24O7/c1-12(2)6-5-7-13(3)16(26)10-15-21-20(11-18(28)24(15)30-4)31-19-9-14(25)8-17(27)22(19)23(21)29/h6,8-9,11,25,27-28H,3,5,7,10H2,1-2,4H3 |
| Smiles | CC(=CCCC(=C)C(=O)CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients