Chitranone
PubChem CID: 633072
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| Compound Synonyms | Chitranone, [2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',8-dihydroxy-3,6'-dimethyl-, 5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione, CHEMBL470658, ITGPISXKMZIRAV-UHFFFAOYSA-, ITGPISXKMZIRAV-UHFFFAOYSA-N, 58274-95-6, DB-259321, 1',8-Dihydroxy-3,6'-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone, 5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione, InChI=1/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3 |
|---|---|
| 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(C3CC(C)C4CCCCC4C3C)CCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | O=CC=CC=O)cc6cccc6O))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITGPISXKMZIRAV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.404 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.433 |
| Synonyms | 1,2-dihydro-1(s),5,5'-trihydroxy-2'-3( r )-dimethyl-2( r )-propyl-3,8'-bisnaphthalene-1',4'4'-trione (chitranone), chitranone, chitranone (binapthoquinone) |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cC1=C(C)C(=O)ccC1=O, cO |
| Compound Name | Chitranone |
| 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 | -4.774600457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C |
| 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 Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sedum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all