[(1R,3R,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11532788
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| Compound Synonyms | CHEMBL497519 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,3R,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C25H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCVNWLLLIYHKJV-FAEOOYCXSA-N |
| Fcsp3 | 0.64 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(1R,3R,4R,6R)-4-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.896841000000002 |
| Inchi | InChI=1S/C25H36O8/c1-9-13(3)22(28)31-17(12-18(26)24(6,7)30)15(5)16-11-19-25(8,33-19)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-20,26,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18?,19-,20-,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@H]2[C@](C1=O)(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients