Brevipolide I
PubChem CID: 71522009
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Brevipolide I, ((2S)-1-((1S,2S)-2-((S)-hydroxy-((2R)-6-oxo-2,3-dihydropyran-2-yl)methyl)cyclopropyl)-1-oxopropan-2-yl) (Z)-3-(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] (Z)-3-(4-methoxyphenyl)prop-2-enoate, CHEMBL2336689 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| 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] (Z)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGNLXIVLBLLTIG-JKMWVEESSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.618 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.008 |
| Compound Name | Brevipolide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.513450848275862 |
| Inchi | InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/b11-8-/t13-,16-,17-,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 |
| 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