Brevipolide E
PubChem CID: 44178668
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| Compound Synonyms | Brevipolide E, (1-((1S,2S)-2-((S)-acetyloxy-((2R)-6-oxo-2,3-dihydropyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl) (E)-3-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1088210, 1149341-18-3 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYUDDNXPNFAQHF-AILWCWHNSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.286 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.875 |
| Compound Name | Brevipolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6366532000000014 |
| Inchi | InChI=1S/C23H24O9/c1-12(30-21(28)9-7-14-6-8-17(25)18(26)10-14)22(29)15-11-16(15)23(31-13(2)24)19-4-3-5-20(27)32-19/h3,5-10,12,15-16,19,23,25-26H,4,11H2,1-2H3/b9-7+/t12?,15-,16-,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)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