(E)-1-[(3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 118729168
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| Compound Synonyms | CHEMBL3402551 |
|---|---|
| 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 | (E)-1-[(3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORDCJHYHMNFZHE-YRCFHQPNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.29 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.621 |
| Compound Name | (E)-1-[(3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-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 | 1.0 |
| Esol | -3.587375088888889 |
| Inchi | InChI=1S/C21H22O6/c1-21(2)20(25)18(24)17-16(26-3)11-9-14(19(17)27-21)15(23)10-6-12-4-7-13(22)8-5-12/h4-11,18,20,22,24-25H,1-3H3/b10-6+/t18-,20-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)OC)O)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