Elliptinone
PubChem CID: 146680
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| Compound Synonyms | Elliptinone, 20175-85-3, (2,2'-Binaphthalene)-5,5',8,8'-tetrone, 1,1'-dihydroxy-6,6'-dimethyl-, [2,2'-Binaphthalene]-5,5',8,8'-tetrone, 1,1'-dihydroxy-6,6'-dimethyl-, CHEMBL2023568, DTXSID20942231, TXVAHWOABLOYCD-UHFFFAOYSA-N, 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione, 1,1'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-5,5',8,8'-tetrone, 1,1'-Dihydroxy-6,6'-dimethyl[2,2'-binaphthalene]-5,5',8,8'-tetrone, 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CC(C3CCC4C(C)CCC(C)C4C3)CCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | O=CC=CC)C=O)cc6cO)ccc6))cccccc6O))C=O)C=CC6=O))C |
| Heavy Atom Count | 28.0 |
| Scaffold Graph Node Level | OC1CCC(O)C2CC(C3CCC4C(O)CCC(O)C4C3)CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2cc(-c3ccc4c(c3)C(=O)C=CC4=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXVAHWOABLOYCD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.251 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.476 |
| Synonyms | elliptinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cO |
| Compound Name | Elliptinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.3 |
| 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 | -4.768300457142858 |
| Inchi | InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C4=C(C=C3)C(=O)C(=CC4=O)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all