(Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl 3-(3,4-dihydroxyphenyl)acrylate
PubChem CID: 44395365
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| Compound Synonyms | CHEMBL363999, BDBM50153764, (Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl 3-(3,4-dihydroxyphenyl)acrylate, 3-(4-Hydroxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S)-hydroxy-((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)-methyl]-cyclopropyl}-1-methyl-2-oxo-ethyl ester |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P51681, P19838 |
| Iupac Name | [1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT236, NPT163 |
| Xlogp | 2.3 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJDMHAYLPGRUFH-XRBUDWHNSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.071 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.829 |
| Compound Name | (Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl 3-(3,4-dihydroxyphenyl)acrylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2900514285714286 |
| Inchi | InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/b10-7+/t12?,15-,16-,17+,21-/m0/s1 |
| Smiles | CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all