4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-methyl-6-(3-methyl-2-butenyl)-2-phenyl-, (S)-
PubChem CID: 179806
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| Compound Synonyms | 101959-25-5, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-methyl-6-(3-methyl-2-butenyl)-2-phenyl-, (S)-, DTXSID50906907, 5,7-Dihydroxy-8-methyl-6-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMEJCGKQLXCIJC-KRWDZBQOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.056 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.359 |
| Compound Name | 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-methyl-6-(3-methyl-2-butenyl)-2-phenyl-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2704986 |
| Inchi | InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)21-18(20(15)24)16(22)11-17(25-21)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1 |
| Smiles | CC1=C(C(=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adenocarpus Hispanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Campylopus Clavatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eysenhardtia Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rhododendron Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Virola Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients