Dalrubone
PubChem CID: 10380681
Connections displayed (default: 10).
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| Compound Synonyms | DALRUBONE, CHEMBL464402, 56015-02-2, (6E)-6-chromen-2-ylidene-5-methoxy-2,2,4-trimethylcyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-6-chromen-2-ylidene-5-methoxy-2,2,4-trimethylcyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYSRVJCZEMMWKO-CCEZHUSRSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.98 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.932 |
| Compound Name | Dalrubone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.08990727826087 |
| Inchi | InChI=1S/C19H18O4/c1-11-16(22-4)15(18(21)19(2,3)17(11)20)14-10-9-12-7-5-6-8-13(12)23-14/h5-10H,1-4H3/b15-14+ |
| Smiles | CC1=C(/C(=C\2/C=CC3=CC=CC=C3O2)/C(=O)C(C1=O)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psorothamnus Junceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Psorothamnus Polydenius (Plant) Rel Props:Source_db:npass_chem_all