(2R,3R)-2-(2,5-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 15895374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(2,5-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEBIVOSWNKMMPH-AZUAARDMSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.39 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.671 |
| Compound Name | (2R,3R)-2-(2,5-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.506480696551725 |
| Inchi | InChI=1S/C21H22O8/c1-9(2)4-6-11-15(24)21(28-3)17(26)14-16(25)18(27)20(29-19(11)14)12-8-10(22)5-7-13(12)23/h4-5,7-8,18,20,22-24,26-27H,6H2,1-3H3/t18-,20+/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=C(C=CC(=C3)O)O)O)OC)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