1-isothiocyanato-4a-methyl-8-methylidene-2-(prop-1-en-2-yl)-decahydronaphthalene
AlkaPlorer ID: AK325167
Synonym: None
IUPAC Name: (3S,4S,4aS,8aR)-4-isothiocyanato-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Structure
SMILES: C=C1CCC[C@]2(C)CC[C@@H](C(=C)C)[C@H](N=C=S)[C@@H]12
InChI: InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3/t13-,14+,15-,16+/m0/s1
InChIKey: SHAQBLJCKSUCHA-XUWVNRHRSA-N
Reference
Isothiocyanate Sesquiterpenes from a Sponge of the Genus<i>Axinyssa</i>
PubChem CID: 44588492
LOTUS: LTS0018072
NPASS: NPC6116
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: 261.434
TPSA？: 12.36
MolLogP？: 4.806500000000004
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | None | None | 10.1021/np800465n |
| Homo sapiens | HT-29 | Activity | None | None | 10.1021/np800465n |
| Homo sapiens | MDA-MB-231 | Activity | None | None | 10.1021/np800465n |