Marini
PubChem CID: 73198
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| Compound Synonyms | Marini, CHEMBL492826, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one, Oprea1_810065, SCHEMBL904617, CHEBI:188890, BDBM50486896, LMPK12140467, AKOS015960512, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)chroman-4-one, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy- methoxy-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, 895901-79-8 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRYVAQQLDYTHCL-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Marini |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.003708212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3 |
| Smiles | CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients