Theonellin ITC
AlkaPlorer ID: AK003577
Synonym: '', 'Theonellin isothiocyanate', '94663-94-2', 'theonellin isothiocyanate'
IUPAC Name: 1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
Structure
SMILES: C/C(=C\C=C\C(C)C)[C@H]1CC[C@](C)(N=C=S)CC1
InChI: InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+/t15-,16-
InChIKey: ODKXKBHVDFQUQQ-QACOOCLTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 263.45
TPSA？: 12.36
MolLogP？: 5.196600000000005
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | Activity | None | None | 10.1016/j.bmcl.2016.09.053 |