Bruceanic acid A
PubChem CID: 44567023
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| Compound Synonyms | Bruceanic acid A, CHEMBL509573 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C28H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYKJJRPOBAMRFM-ZQQCKLACSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Bruceanic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 550.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4535262000000015 |
| Inchi | InChI=1S/C28H38O11/c1-12(2)13(3)7-19(33)39-21-17(30)9-15-8-16(14(4)29)26(5,10-18(31)32)22-20(34)24(35)28(25(36)37-6)23(21)27(15,22)11-38-28/h7,12,15-16,20-24,34-35H,8-11H2,1-6H3,(H,31,32)/b13-7+/t15-,16-,20+,21-,22+,23+,24-,26-,27+,28+/m0/s1 |
| Smiles | CC(C)/C(=C/C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4CC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)/C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients