8-Hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
PubChem CID: 167673
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| Compound Synonyms | Mamegakinone, 17734-93-9, 8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione, (2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-, 6,6/'-Dimethyl-8,8/'-dihydroxy-2,2/'-binaphthalene-1,1/',4,4/'-tetraone, 8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone, SCHEMBL11919739, DTXSID70170289, FMQQGWMGTKBWHR-UHFFFAOYSA-N, [2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-, 8,8'-Dihydroxy-6,6'-dimethyl-(2,2')-binaphthalene-1,1',4,4'-tetrone, 8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxo-2-naphthyl)-6-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 | CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CcccO)ccc6)C=O)C=CC6=O))C=CC=O)ccC6=O))cO)ccc6)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| 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 | 8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMQQGWMGTKBWHR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -6.604 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.501 |
| Synonyms | mamegakinone |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1, cO |
| Compound Name | 8-Hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione |
| 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/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)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:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all