3-(4-Methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one
PubChem CID: 73669805
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3103546, BDBM50495308 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZXJHEPXISBUNX-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.945 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.441 |
| Compound Name | 3-(4-Methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.688023200000002 |
| Inchi | InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1O)C(=O)CCC3=CC=C(C=C3)OC)O)CC(C(O2)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Flemingia Bracteata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Flemingia Congesta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flemingia Grahamiana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Flemingia Nana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Flemingia Paniculata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Flemingia Procumbens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Flemingia Prostrata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Flemingia Rhodocarpa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Flemingia Stricta (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Flemingia Strobilifera (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Flemingia Tuberosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Mallotus Philippinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Podocarpus Philippinensis (Plant) Rel Props:Reference: