Axinisothiocyanate N
AlkaPlorer ID: AK000448
Synonym: None
IUPAC Name: (4R,4aR,6S,8aR)-6-hydroperoxy-4-isothiocyanato-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene
Structure
SMILES: C=C(C)[C@]1(OO)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
InChI: InChI=1S/C16H25NO2S/c1-12(2)16(19-18)9-8-14(3)6-5-7-15(4,17-11-20)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1
InChIKey: LXBUUBJVUIYCJI-FPCVCCKLSA-N
Reference
Isothiocyanate Sesquiterpenes from a Sponge of the Genus<i>Axinyssa</i>
PubChem CID: 25179729
LOTUS: LTS0085615
SuperNatural Ⅲ: SN0217779-01
NPASS: NPC79704
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pelargonium capitatum | Pelargonium | Geraniaceae | Geraniales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Astragalus lentiginosus | Astragalus | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Salvia aspera | Salvia | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 295.448
TPSA？: 41.82
MolLogP？: 4.642700000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 32600.0 | nM | 10.1021/np800465n |
| Homo sapiens | MDA-MB-231 | GI50 | 33300.0 | nM | 10.1021/np800465n |