(4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one
PubChem CID: 44407909
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| Compound Synonyms | CHEMBL381403 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZLDEMGPMNPSSR-OAHLLOKOSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -4.388 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.772 |
| Compound Name | (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7480601448275865 |
| Inchi | InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1 |
| Smiles | CC1=C(C(=CC2=C1[C@H](CC(=O)O2)C3=CC=C(C=C3)O)O)C4=CC(=CC(=O)O4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients