1,7,16-Trihydroxy-3,9,14-trimethyltrinaphthylene-5,6,11,12,17,18-hexone
PubChem CID: 101944753
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1C1C(C)C3CCCCC3C(C)C1C1C(C)C3CCCCC3C(C)C21 |
| Np Classifier Class | Angucyclines, Anthraquinones and anthrones |
| Deep Smiles | CcccO)ccc6)c=O)ccc6=O))cccc6c=O)cccC)ccc6c%10=O)))O)))))))))c=O)ccc6=O))cccc6O)))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C1C1C(O)C3CCCCC3C(O)C1C1C(O)C3CCCCC3C(O)C21 |
| Classyfire Subclass | Triphenylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7,16-trihydroxy-3,9,14-trimethyltrinaphthylene-5,6,11,12,17,18-hexone |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H18O9 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 |
| Inchi Key | RAOLXJUWTDEYTF-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | xylospyrin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO |
| Compound Name | 1,7,16-Trihydroxy-3,9,14-trimethyltrinaphthylene-5,6,11,12,17,18-hexone |
| Exact Mass | 558.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 558.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H18O9/c1-10-4-13-19(16(34)7-10)31(40)25-22(28(13)37)23-26(32(41)20-14(29(23)38)5-11(2)8-17(20)35)27-24(25)30(39)15-6-12(3)9-18(36)21(15)33(27)42/h4-9,34-36H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C5C(=C3C2=O)C(=O)C6=C(C5=O)C(=CC(=C6)C)O)C(=O)C7=C(C4=O)C=C(C=C7O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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