Jacaranone
PubChem CID: 73307
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| Compound Synonyms | Jacaranone, 60263-07-2, methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate, NSC251682, Jacaramome, CHEMBL469293, SCHEMBL19624651, WJZSKNRPRWCLLK-UHFFFAOYSA-, DTXSID70975675, 1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid methyl ester, KCA26307, BDBM50480311, NSC289076, AKOS040762944, NSC 289076, NSC-251682, NSC-289076, NCI60_002013, methyl (1-hydroxy-4-oxo-2,5-cyclohexandienyl)acetate, Methyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate, methyl 2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)acetate, 2,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, methyl ester, InChI=1/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | COC=O)CCO)C=CC=O)C=C6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547 |
| Iupac Name | methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCC=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJZSKNRPRWCLLK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.975 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.118 |
| Synonyms | jacaranone |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, O=C1C=CCC=C1 |
| Compound Name | Jacaranone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| 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 |
| Esol | -0.8911850000000001 |
| Inchi | InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3 |
| Smiles | COC(=O)CC1(C=CC(=O)C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Emilia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jacaranda Acutifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Jacaranda Mimosifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Magnolia Doltsopa (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senecio Abrotanifolius (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16753793