Brevipolide C
PubChem CID: 44178667
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| Compound Synonyms | brevipolide C, (1-((1S,2S)-2-((S)-hydroxy-((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)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1086650, 1149341-14-9 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P19838 |
| Iupac Name | [1-[(1S,2S)-2-[(S)-hydroxy-[(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 | 1.9 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMVFYHVSZOZDAN-WJWNCLPLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.691 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.377 |
| Compound Name | Brevipolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.156977248275862 |
| Inchi | InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3/b8-6+/t11?,13-,14-,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)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