(E)-1-[(3S,4S)-3-hydroxy-4,5-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 118729166
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| Compound Synonyms | CHEMBL3402549 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(3S,4S)-3-hydroxy-4,5-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVROEEHJCCRKGQ-GTHXSCLASA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.327 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.95 |
| Compound Name | (E)-1-[(3S,4S)-3-hydroxy-4,5-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9367964571428575 |
| Inchi | InChI=1S/C22H24O6/c1-22(2)21(25)20(27-4)18-17(26-3)12-10-15(19(18)28-22)16(24)11-7-13-5-8-14(23)9-6-13/h5-12,20-21,23,25H,1-4H3/b11-7+/t20-,21-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)OC)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients