Floribundone 1
PubChem CID: 11757663
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| Compound Synonyms | Floribundone 1, 118555-84-3, 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione, C32H22O10, TEA55584, AKOS040761740, FS-9386, CS-0024422, F92939 |
|---|---|
| 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 | CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccC=O)cccC)ccc6C=O)c%10cc%14ccOC))cccc6C=O)cccC)ccc6C%10=O)))O)))))))))O))))))O)))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H22O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21 |
| Inchi Key | BJHQTGSKKZLDSE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | floribundone 1 |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Floribundone 1 |
| 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)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O)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 Floribunda (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Senna Multiglandulosa (Plant) Rel Props:Reference:ISBN:9788185042145