Citbismine A
PubChem CID: 131753020
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| Compound Synonyms | Citbismine A, CHEBI:184435, 2-[5,10-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one, 5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC(C3CCC4CCC5C(C)C6CCCCC6CC5C43)CC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COccc[nH]ccOC))cOC))ccc6c=O)c%10cc%14CccOC5CO)C)C))))cccc6nC)ccc6=O))cccc6O))))))))))O)))))))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from roots of Citrus paradisi (Marsh grapefruit) and Citrus grandis (pummelo). Citbismine A is found in citrus. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCC(C3COC4CCC5C(O)C6CCCCC6NC5C43)CC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-1-(1-hydroxy-3,5,6-trimethoxy-9-oxo-10H-acridin-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Class | Quinolines and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H32N2O10 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccc(C3COc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12 |
| Inchi Key | FTTSBKFANOKIKQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Citbismine A, citbismine a |
| Substituent Name | Acridone, 8-hydroxyquinoline, Hydroxyquinoline, Dihydroquinolone, Methoxyphenol, Dihydroquinoline, Benzofuran, Anisole, Alkyl aryl ether, Benzenoid, Pyridine, Heteroaromatic compound, Vinylogous amide, Vinylogous acid, Tertiary alcohol, Oxacycle, Azacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cO, cOC, c[nH]c, cn(c)C |
| Compound Name | Citbismine A |
| Kingdom | Organic compounds |
| Exact Mass | 640.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.206 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 640.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40) |
| Smiles | CC(C)(C1C(C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6)C(=C(C=C7)OC)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Acridones |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788172362089