5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID: 10023167
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| Compound Synonyms | CHEMBL2312454 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVYGPLHUPURZDF-CVRLYYSRSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.678 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.809 |
| Compound Name | 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3565377142857145 |
| Inchi | InChI=1S/C22H28O6/c1-6-12(5)19(25)18-21(27)13(9-8-11(3)4)20(26)17-14(15(23)7-2)10-16(24)28-22(17)18/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1 |
| Smiles | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients