1,6,7-Trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 5481476
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| Compound Synonyms | 1,6,7-trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,7-trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HODIDERFBMZRHC-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.63 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.358 |
| Compound Name | 1,6,7-Trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.155022533333335 |
| Inchi | InChI=1S/C24H26O6/c1-12(2)5-7-15-14(11-25)9-18-21(23(15)28)24(29)20-16(8-6-13(3)4)22(27)17(26)10-19(20)30-18/h5-6,9-10,25-28H,7-8,11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1CO)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients