2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one
PubChem CID: 182214
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| Compound Synonyms | 34981-24-3, SCHEMBL564147, DTXSID00956437, 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one, 2-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-4H-1-benzopyran-4-one |
|---|---|
| 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 | 2.0 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUPRHWQIFJRUCQ-QRQCRPRQSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.547 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.629 |
| Compound Name | 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| 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)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3/t15-,22+/m1/s1 |
| Smiles | CC(=CC[C@H](CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients