1-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one
PubChem CID: 10916865
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 | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNXJFMOAANFLIC-WLRTZDKTSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.692 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.154 |
| Compound Name | 1-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-3,6,8-trihydroxy-2-methoxyxanthen-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 | 1.0 |
| Esol | -5.752077348387097 |
| Inchi | InChI=1S/C24H24O7/c1-12(2)16(26)8-6-13(3)5-7-15-21-20(11-18(28)24(15)30-4)31-19-10-14(25)9-17(27)22(19)23(21)29/h5,9-11,25,27-28H,1,6-8H2,2-4H3/b13-5+ |
| Smiles | CC(=C)C(=O)CC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients