8-Dimethylallyllisetin
PubChem CID: 44260101
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| Compound Synonyms | 8-Prenyllisetin, 8-Dimethylallyllisetin, 1,3,8-trihydroxy-9-methoxy-4,7-bis(3-methylbut-2-enyl)-(1)benzofuro(2,3-b)chromen-11-one, 1,3,8-trihydroxy-9-methoxy-4,7-bis(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one, LMPK12160008, 126513-21-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3C21 |
| Np Classifier Class | Coumaronochromones |
| Deep Smiles | COcccccc6O))CC=CC)C)))))occ5c=O)cco6)cCC=CC)C))))ccc6O)))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2OC3CCCCC3C21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8-trihydroxy-9-methoxy-4,7-bis(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2oc3ccccc3c12 |
| Inchi Key | GQRNMTDWOFXCTJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 8-prenyllisetin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | 8-Dimethylallyllisetin |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| 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/C26H26O7/c1-12(2)6-8-14-17(27)11-18(28)21-23(30)20-16-10-19(31-5)22(29)15(9-7-13(3)4)24(16)32-26(20)33-25(14)21/h6-7,10-11,27-29H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)OC4=C(C(=C(C=C34)OC)O)CC=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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