1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione
PubChem CID: 10496
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| Compound Synonyms | Anemonin, 90921-11-2, 1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione, NSC94101, (Rac)-Anemonin, 4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione, Anemonine, Pulsatilla camphor, trans-Anemonin, 1,7-dioxadispiro[4.0.4?.2?]dodeca-3,9-diene-2,8-dione, 1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE, 1,-7--Dioxadispiro[4.0.4.2-]-dodeca--3,-9--diene--2,-8--dione, NSC 94101, SCHEMBL165744, CHEMBL1972777, HY-N0278A, DTXSID80871710, 4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione, NSC-94101, AKOS006278221, FA65773, DA-70851, NCI60_042100, CS-0018238, NS00093683, Q416699, 1,7-Dioxadispiro[4.0.46.25]dodeca-3,9-diene-2,8-dione, 1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCC23CCC(C)C3)C1 |
| Deep Smiles | O=CC=CCO5)CCC4C=CC=O)O5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCC2(CCC23CCC(O)O3)O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(CCC23C=CC(=O)O3)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLUQTCXCAFSSLD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.301 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.775 |
| Synonyms | anemonin |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CCO1 |
| Compound Name | 1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.289754 |
| Inchi | InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2 |
| Smiles | C1CC2(C13C=CC(=O)O3)C=CC(=O)O2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Obtusiloba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clematis Barbellata (Plant) Rel Props:Reference:ISBN:9788172361266 - 4. Outgoing r'ship
FOUND_INto/from Clematis Brachiata (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172363130 - 5. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Clematis Florida (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Clematis Gouriana (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Clematis Hexapetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Clematis Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Clematis Orientalis (Plant) Rel Props:Reference:ISBN:9788172361266 - 11. Outgoing r'ship
FOUND_INto/from Clematis Terniflora (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ranunculus Arvensis (Plant) Rel Props:Reference:ISBN:9788172361266 - 15. Outgoing r'ship
FOUND_INto/from Ranunculus Lingua (Plant) Rel Props:Reference:ISBN:9788172361266 - 16. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363130; ISBN:9788185042114