133738-46-2
AlkaPlorer ID: AK001064
Synonym: '(+)-Axiplyn C', 'Axiplyn C', '(+)-Axinisothiocyanate J', 'Axinisothiocyanate J'
IUPAC Name: (2R,4aR,5S,8S)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
Structure
SMILES: CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CC[C@@](C)(O)C=C12
InChI: InChI=1S/C16H25NOS/c1-11(2)12-5-8-16(4,17-10-19)14-6-7-15(3,18)9-13(12)14/h9,11-12,14,18H,5-8H2,1-4H3/t12-,14+,15+,16-/m0/s1
InChIKey: RDQPBBPUCUTPAG-XZDPQHSOSA-N
Reference
Isothiocyanate Sesquiterpenes from a Sponge of the Genus<i>Axinyssa</i>
PubChem CID: 24862172
LOTUS: LTS0155996
NPASS: NPC475724
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 279.449
TPSA？: 32.59
MolLogP？: 4.001300000000003
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 11800.0 | nM | 10.1021/np070593s |
| Homo sapiens | A549 | TGI | 19000.0 | nM | 10.1021/np070593s |
| Homo sapiens | HT-29 | GI50 | 11800.0 | nM | 10.1021/np070593s |
| Homo sapiens | HT-29 | TGI | 14000.0 | nM | 10.1021/np070593s |
| Homo sapiens | MDA-MB-231 | GI50 | 10400.0 | nM | 10.1021/np070593s |
| Homo sapiens | MDA-MB-231 | TGI | 14300.0 | nM | 10.1021/np070593s |
| Homo sapiens | Protein-tyrosine phosphatase 1B | Inhibition | 50.0 | % | 10.1016/j.bmcl.2015.12.022 |
| None | ADMET | IC50 | 50000.0 | nM | 10.1016/j.bmcl.2015.12.022 |