3-[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]-1,1-dimethylthiourea

Details

• Internal ID: e721a46c-da38-4d5d-ba91-64e8bbd64674
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 3-[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]-1,1-dimethylthiourea
• InChI: InChI=1S/C18H32N2S/c1-12(2)15-8-7-14(4)18(10-9-13(3)11-18)16(15)19-17(21)20(5)6/h11-12,14-16H,7-10H2,1-6H3,(H,19,21)/t14-,15+,16-,18-/m1/s1
• InChI Key: RMJRFNRHHMOKTF-KYHPRHEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂N₂S
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.22862020 g/mol
• Topological Polar Surface Area (TPSA): 47.40 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.7375	73.75%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7968	79.68%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8363	83.63%
P-glycoprotein inhibitior	-	0.8607	86.07%
P-glycoprotein substrate	-	0.5886	58.86%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	-	0.8091	80.91%
CYP2D6 substrate	-	0.8048	80.48%
CYP3A4 inhibition	-	0.7528	75.28%
CYP2C9 inhibition	-	0.6861	68.61%
CYP2C19 inhibition	-	0.6262	62.62%
CYP2D6 inhibition	-	0.8741	87.41%
CYP1A2 inhibition	-	0.6437	64.37%
CYP2C8 inhibition	-	0.8964	89.64%
CYP inhibitory promiscuity	+	0.6391	63.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8220	82.20%
Carcinogenicity (trinary)	Non-required	0.5541	55.41%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9458	94.58%
Skin irritation	-	0.6987	69.87%
Skin corrosion	-	0.7971	79.71%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7390	73.90%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.7451	74.51%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8378	83.78%
Acute Oral Toxicity (c)	III	0.6170	61.70%
Estrogen receptor binding	-	0.4793	47.93%
Androgen receptor binding	+	0.5907	59.07%
Thyroid receptor binding	+	0.7022	70.22%
Glucocorticoid receptor binding	-	0.4846	48.46%
Aromatase binding	-	0.6233	62.33%
PPAR gamma	-	0.5283	52.83%
Honey bee toxicity	-	0.8600	86.00%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9975	99.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4072	P07858	Cathepsin B	98.13%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL3837	P07711	Cathepsin L	86.37%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.24%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.94%	97.25%
CHEMBL261	P00915	Carbonic anhydrase I	84.20%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.62%	93.56%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162936360
• LOTUS: LTS0109486
• wikiData: Q105240827