8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID: 100947538
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCCC2C1CCC2CCCCC2C1C |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | CCC[C@H][C@@H]O)cccccc6C=O)[C@@]%10C)cccccc6C=O)C=CC6=O)))C)))))O))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCCC2C1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1cccc2C1CCc2ccccc2C1=O |
| Inchi Key | PATAKNRHLQOFNB-RKPBBICVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | chitanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, CO, cC(C)=O, cO |
| Compound Name | 8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O6/c1-4-6-15-23(30)13-7-5-8-16(26)19(13)24(31)25(15,3)14-9-10-17(27)21-18(28)11-12(2)22(29)20(14)21/h5,7-11,15,23,26-27,30H,4,6H2,1-3H3/t15-,23-,25-/m0/s1 |
| Smiles | CCC[C@H]1[C@H](C2=C(C(=CC=C2)O)C(=O)[C@@]1(C)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O |
| 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 Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172362461