9-(1,8-Dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-5,10-dihydroxy-2-methoxy-7-methylanthracene-1,4-dione
PubChem CID: 101691100
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CC1CCCCC1C2C1CCC2C(C)C3CCCCC3C(C)C2C1 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COC=CC=O)ccC6=O))cccOC))cccc6O))C=O)ccC6=O))cccc6O)))C)))))))))))ccc6O))cO)ccc6)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CC1CCCCC1C2C1CCC2C(O)C3CCCCC3C(O)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-5,10-dihydroxy-2-methoxy-7-methylanthracene-1,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H22O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(-c3c4c(cc5ccccc35)C(=O)C=CC4=O)ccc21 |
| Inchi Key | CSNMBHGRIJRLJQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | sengulone |
| Esol Class | Poorly soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cC(c)=O, cO, cOC |
| Compound Name | 9-(1,8-Dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-5,10-dihydroxy-2-methoxy-7-methylanthracene-1,4-dione |
| Exact Mass | 566.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 566.5 |
| 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/C32H22O10/c1-11-5-13-21(16(33)7-11)31(39)25-18(35)10-20(42-4)29(37)27(25)23(13)26-19(41-3)9-15-24(32(26)40)30(38)22-14(28(15)36)6-12(2)8-17(22)34/h5-10,33-34,39-40H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C=C(C(=O)C3=C2C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=C(C=C6O)C)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Senna Multiglandulosa (Plant) Rel Props:Reference:ISBN:9788185042145