Brandisianin A
PubChem CID: 24763480
Connections displayed (default: 10).
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| Compound Synonyms | brandisianin A, 3-(2,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl)-5,7-dihydroxychromen-4-one, 3-[2,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]-5,7-dihydroxychromen-4-one, CHEMBL251084, 1004319-36-1 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFNNZAGIIRJDBX-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.651 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.138 |
| Compound Name | Brandisianin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.615624062068966 |
| Inchi | InChI=1S/C22H22O7/c1-12(2)5-6-28-19-10-17(26-3)14(9-18(19)27-4)15-11-29-20-8-13(23)7-16(24)21(20)22(15)25/h5,7-11,23-24H,6H2,1-4H3 |
| Smiles | CC(=CCOC1=C(C=C(C(=C1)OC)C2=COC3=CC(=CC(=C3C2=O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Brandisiana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Millettia Extensa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Millettia Piscidia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Millettia Reticulata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Millettia Stuhlmannii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Millettia Zechiana (Plant) Rel Props:Reference: