5-Hydroxy-3-[(5-hydroxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
PubChem CID: 100947536
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| 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(CC2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCC=CC=O)ccC6=O))cccc6O)))))))))))C=O)ccC6=O))cccc6O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC(CC2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-[(5-hydroxy-1,4-dioxonaphthalen-2-yl)methyl]-2-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(CC2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEBZDZOZLNOOFL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.709 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.667 |
| Synonyms | isozeylanone, isozeylinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, CC1=CC(=O)ccC1=O, cO |
| Compound Name | 5-Hydroxy-3-[(5-hydroxy-1,4-dioxonaphthalen-2-yl)methyl]-2-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 | -4.664500457142857 |
| Inchi | InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=CC(=O)C4=C(C3=O)C=CC=C4O |
| 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 Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all