Brevipolide J
PubChem CID: 71521916
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| Compound Synonyms | Brevipolide J, ((2S)-1-((1S,2S)-2-((S)-hydroxy-((2R)-6-oxo-2,3-dihydropyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate, [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate, CHEMBL2337107 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDIGJZNTLJAZGG-YVGDPVPUSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.756 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.609 |
| Compound Name | Brevipolide J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3807412000000006 |
| Inchi | InChI=1S/C22H24O8/c1-12(29-20(25)9-7-13-6-8-17(28-2)16(23)10-13)21(26)14-11-15(14)22(27)18-4-3-5-19(24)30-18/h3,5-10,12,14-15,18,22-23,27H,4,11H2,1-2H3/b9-7+/t12-,14-,15-,18+,22-/m0/s1 |
| Smiles | C[C@@H](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)OC)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