4H-1-Benzopyran-4-one, 2-(3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-
PubChem CID: 480767
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| Compound Synonyms | Antiarone F, 130756-19-3, 5,7-Dihydroxy-8-(3-methyl-but-2-enyl)-2-phenyl-1-benzopyran-4-one, MLS000697744, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-, SMR000470981, 2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chroman-4-one, 4H-1-Benzopyran-4-one, 2-[3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl]-2,3-dihydro-5,7-dihydroxy-, cid_480767, CHEMBL1733607, BDBM69611, DTXSID40926891, HMS2270B03, 2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, NCGC00247529-01, 2-[3,4-Dimethoxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one, 2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, 2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6OC)))CC=CC)C)))))CCC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | AUNLUWJOQFJDDA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | antiarone f |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy- |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| 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/C22H24O6/c1-12(2)5-6-15-14(7-8-18(26-3)22(15)27-4)19-11-17(25)21-16(24)9-13(23)10-20(21)28-19/h5,7-10,19,23-24H,6,11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)OC)C2CC(=O)C3=C(C=C(C=C3O2)O)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