Camelinin

Details

• Internal ID: f3cbad4e-24f2-46e8-8b09-55020afcac78
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 1-isothiocyanato-10-methylsulfinyldecane
• SMILES (Canonical): CS(=O)CCCCCCCCCCN=C=S
• SMILES (Isomeric): CS(=O)CCCCCCCCCCN=C=S
• InChI: InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3
• InChI Key: BULCNSNGNSSTBP-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₃NOS₂
• Molecular Weight: 261.50 g/mol
• Exact Mass: 261.12210670 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• SCHEMBL1607282
• CHEBI:174436
• DTXSID701318643
• 10-methylsulfinyldecyl isothiocyanate
• 1-isothiocyanato-10-methylsulinyldecane
• 10-(Methylsulfinyl)decyl isothiocyanate
• 1-isothiocyanato-10-methanesulfinyldecane
• 75272-83-2
• 1-Isothiocyanato-10-(methylsulfinyl)decane, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9211	92.11%
Caco-2	+	0.7817	78.17%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6107	61.07%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6366	63.66%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7505	75.05%
CYP3A4 inhibition	-	0.9640	96.40%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.7712	77.12%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.6948	69.48%
CYP2C8 inhibition	-	0.9077	90.77%
CYP inhibitory promiscuity	-	0.9395	93.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5378	53.78%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.6943	69.43%
Eye irritation	+	0.6457	64.57%
Skin irritation	-	0.5982	59.82%
Skin corrosion	-	0.5706	57.06%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6187	61.87%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5038	50.38%
skin sensitisation	-	0.7507	75.07%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6589	65.89%
Acute Oral Toxicity (c)	III	0.5197	51.97%
Estrogen receptor binding	-	0.5287	52.87%
Androgen receptor binding	-	0.8991	89.91%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	-	0.5367	53.67%
Aromatase binding	-	0.7786	77.86%
PPAR gamma	-	0.7639	76.39%
Honey bee toxicity	-	0.7326	73.26%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.6846	68.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.78%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.36%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%

Plants that contains it

• Rorippa indica

Cross-Links

• PubChem: 9856525
• LOTUS: LTS0086688
• wikiData: Q104250839