8-Hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
PubChem CID: 46833119
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| Compound Synonyms | CHEMBL1099068 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOQSBOUHOPLRMV-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.584 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.448 |
| Compound Name | 8-Hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.988155971428571 |
| Inchi | InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-14(21-3)8-7-12(18)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 |
| Smiles | CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all