5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-5-(3-methyl-but-2-enyl)-2-((E)-3-methyl-but-2-enyl)-phenyl)-1-benzopyran-4-one
PubChem CID: 480771
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| Compound Synonyms | Antiarone I, 130756-22-8, MLS000697743, 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-5-(3-methyl-but-2-enyl)-2-((E)-3-methyl-but-2-enyl)-phenyl)-1-benzopyran-4-one, SMR000470980, 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]chroman-4-one, 5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methyl-but-2-enyl)-2-((E)-3-methyl-but-2-enyl)-phenyl]-1-benzopyran-4-one, cid_480771, CHEMBL1502450, BDBM69608, DTXSID20926894, HMS2268M05, NCGC00247528-01, 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, 2-[4-methoxy-2,5-bis(3-methylbut-2-enyl)-3-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, 5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2,5-bis(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-1-benzopyran-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 | Isoflavanones |
| Deep Smiles | COccCC=CC)C))))cccc6O))CC=CC)C)))))CCC=O)ccO6)cccc6O)))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-2,5-bis(3-methylbut-2-enyl)phenyl]-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 | RYBGOKVPJPOMQW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | antiarone i |
| 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-5-(3-methyl-but-2-enyl)-2-((E)-3-methyl-but-2-enyl)-phenyl)-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)6-8-16-10-19(18(9-7-15(3)4)25(30)26(16)31-5)22-13-21(29)24-20(28)11-17(27)12-23(24)32-22/h6-7,10-12,22,27-28,30H,8-9,13H2,1-5H3 |
| Smiles | CC(=CCC1=CC(=C(C(=C1OC)O)CC=C(C)C)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042145