(3S)-3-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
PubChem CID: 154496831
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| Compound Synonyms | (3S)-3-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 152511-45-0, (3S)-3-(2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, (3S)-3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (3S)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, DTXSID901101987 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWVFKLIUBOKWCT-LJQANCHMSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.899 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.385 |
| Compound Name | (3S)-3-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5-hydroxy-7-methoxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4597240000000005 |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2COC3=CC(=C(C(=C3C2=O)O)CC=C(C)C)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients