141696-04-0
AlkaPlorer ID: AK048477
Synonym: None
IUPAC Name: (3S,4aR,5R,8aR)-5-isothiocyanato-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Structure
SMILES: C=C(C)[C@H]1CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
InChI: InChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16+/m0/s1
InChIKey: HTWIRGRTEPTBCC-ZJIFWQFVSA-N
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: 263.45
TPSA？: 12.36
MolLogP？: 5.030500000000005
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 | nan | None | 10.1021/np800465n |
| Homo sapiens | HT-29 | Activity | nan | None | 10.1021/np800465n |
| Homo sapiens | KB | IC50 | 20.0 | ug.mL-1 | 10.1021/np50090a014 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/np800465n |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 0.55 | ug.mL-1 | 10.1021/np50090a014 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4.0 | ug.mL-1 | 10.1021/np50090a014 |