1,3,6-Trihydroxy-7-(3-methylbut-2-enoxy)xanthen-9-one
PubChem CID: 155529395
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4463166, BDBM50505252 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-7-(3-methylbut-2-enoxy)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIOYGZLGTICNFC-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.573 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.01 |
| Compound Name | 1,3,6-Trihydroxy-7-(3-methylbut-2-enoxy)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.919050666666666 |
| Inchi | InChI=1S/C18H16O6/c1-9(2)3-4-23-15-7-11-14(8-12(15)20)24-16-6-10(19)5-13(21)17(16)18(11)22/h3,5-8,19-21H,4H2,1-2H3 |
| Smiles | CC(=CCOC1=C(C=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Source_db:cmaup_ingredients