(2R,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 10090538
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQWHUIAIZPLDDZ-RBUKOAKNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.757 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.997 |
| Compound Name | (2R,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.778075088888889 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)9-10-13-15(22)14-17(24)18(25)19(12-7-5-4-6-8-12)27-20(14)21(26-3)16(13)23/h4-9,18-19,22-23,25H,10H2,1-3H3/t18-,19+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)OC)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioclea Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Protea Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients