(-)-Semiglabrin
PubChem CID: 11741220
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| Compound Synonyms | (-)-Semiglabrin, CHEMBL377111, SCHEMBL15422873, NSC601341, NSC-601341 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(12R,15S,16S)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTIQPKJOGKMOSY-ILWGZMRPSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.905 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.194 |
| Compound Name | (-)-Semiglabrin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.089699262068966 |
| Inchi | InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients