5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-2-(3-methyl-but-2-enyl)-phenyl)-6-((E)-3-methyl-but-2-enyl)-1-benzopyran-4-one
PubChem CID: 480773
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| Compound Synonyms | Antiarone H, 130756-21-7, 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-2-(3-methyl-but-2-enyl)-phenyl)-6-((E)-3-methyl-but-2-enyl)-1-benzopyran-4-one, 5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methyl-but-2-enyl)-phenyl]-6-((E)-3-methyl-but-2-enyl)-1-benzopyran-4-one, DTXSID60926893, 5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6O))CC=CC)C)))))CCC=O)ccO6)cccc6O))CC=CC)C)))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | HHUBHYQGRICPOK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | antiarone h |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-2-(3-methyl-but-2-enyl)-phenyl)-6-((E)-3-methyl-but-2-enyl)-1-benzopyran-4-one |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-21(31-5)25(17)29)22-13-20(28)24-23(32-22)12-19(27)18(26(24)30)9-7-15(3)4/h6-7,10-12,22,27,29-30H,8-9,13H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)OC)C2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042145