Glycobismine A
PubChem CID: 5462453
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| Compound Synonyms | Glycobismine A, 91147-20-5, C10685, 7H-Pyrano(2,3-c)acridin-7-one, 1-(9,10-dihydro-1,3-dihydroxy-10-methyl-4-(3-methyl-2-butenyl)-9-oxo-2-acridinyl)-1,2,3,12-tetrahydro-6-hydroxy-3,3-dimethyl-, AC1NUWDM, Glycobismin-A, 1-[1,3-dihydroxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-6-hydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one, CHEBI:5462, DTXSID00919926, Q27106775, 1-[1,3-Dihydroxy-10-methyl-4-(3-methylbut-2-en-1-yl)-9-oxo-9,10-dihydroacridin-2-yl]-6-hydroxy-3,3-dimethyl-1,2,3,12-tetrahydro-7H-pyrano[2,3-c]acridin-7-one, 1-[1,3-dihydroxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxo-acridin-2-yl]-6-hydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC(C3CCCC4CCC5C(C)C6CCCCC6CC5C43)CC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | CC=CCccO)cCCCC)C)Occ6c[nH]cccccc6c=O)c%10cc%14)O))))))))))))))))))ccc6nC)ccc6=O))cccc6)))))))))O)))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCC(C3CCOC4CCC5C(O)C6CCCCC6NC5C43)CC21 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[1,3-dihydroxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-6-hydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H34N2O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccc(C3CCOc4ccc5c(=O)c6ccccc6[nH]c5c43)cc12 |
| Inchi Key | MFWOOIANDMHWSJ-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | glycobismine a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, c[nH]c, cn(c)C |
| Compound Name | Glycobismine A |
| Exact Mass | 602.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41) |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)C3CC(OC4=C3C5=C(C(=C4)O)C(=O)C6=CC=CC=C6N5)(C)C)O)C(=O)C7=CC=CC=C7N2C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114