Brevipolide A
PubChem CID: 44178664
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| Compound Synonyms | brevipolide A, CHEBI:65522, 1-[(1S,2S)-2-{(S)-(acetyloxy)[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}cyclopropyl]-1-oxopropan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, (1-((1S,2S)-2-((S)-acetyloxy-((2R)-6-oxo-2,3-dihydropyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 1-((1S,2S)-2-((S)-(acetyloxy)((2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL1085179, Q27133971 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P19838 |
| Iupac Name | [1-[(1S,2S)-2-[(S)-acetyloxy-[(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 |
| Xlogp | 2.8 |
| Molecular Formula | C23H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEYOPWSFHOXZQH-ZEEHAMELSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.571 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.131 |
| Compound Name | Brevipolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7624352064516136 |
| Inchi | InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1 |
| Smiles | CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)OC(=O)C)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