Torquatone
PubChem CID: 256516
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| Compound Synonyms | TORQUATONE, 3567-96-2, 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one, DTXSID80292527, NSC83432, NCIOpen2_004597, CHEMBL1972146, SCHEMBL11422414, DTXCID10243668, NSC-83432, NCI60_041838, Q67880116, 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-butanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COccC=O)CCC)C))))cOC))ccc6C))OC)))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PYUCCSKQLHUKCA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | torquatone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | Torquatone |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O4/c1-9(2)8-12(17)13-15(19-6)10(3)14(18-5)11(4)16(13)20-7/h9H,8H2,1-7H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)OC)C)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Calophylla (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199611)11:6<339::aid-ffj595>3.0.co;2-x - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Baueriana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199605)11:3<145::aid-ffj565>3.0.co;2-o - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Crebra (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199605)11:3<145::aid-ffj565>3.0.co;2-o - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Leucoxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090606 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Melanophloia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Moluccana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 12. Outgoing r'ship
FOUND_INto/from Eucalyptus Staigeriana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<19::aid-ffj597>3.0.co;2-f - 13. Outgoing r'ship
FOUND_INto/from Eucalyptus Viridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100605