Caesalmin B
PubChem CID: 12037261
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| Compound Synonyms | Caesalmin B, 352658-23-2, [(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate, ((1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-17-yl) acetate, CHEMBL457149, HY-N2981, AKOS032949104, DA-51528, CS-0023631 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,8S,11S,13R,17S,18S,19R)-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXBMHMVGIRRPBD-XTVZKPICSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.963 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.608 |
| Compound Name | Caesalmin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.044094857142858 |
| Inchi | InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H](C2)OC5=O)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients