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

Details

• Internal ID: d7df8f42-81b9-4c4e-aead-9c3b81bde60e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: methyl N-[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]carbamate
• InChI: InChI=1S/C17H29NO2/c1-11(2)14-7-6-13(4)17(9-8-12(3)10-17)15(14)18-16(19)20-5/h10-11,13-15H,6-9H2,1-5H3,(H,18,19)/t13-,14-,15+,17+/m0/s1
• InChI Key: JORHOTWJPJBGOM-LJIGWXMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₉NO₂
• Molecular Weight: 279.40 g/mol
• Exact Mass: 279.219829168 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 2
• 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	+	0.9927	99.27%
Caco-2	+	0.8339	83.39%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4937	49.37%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.8967	89.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6230	62.30%
P-glycoprotein inhibitior	-	0.8499	84.99%
P-glycoprotein substrate	-	0.6725	67.25%
CYP3A4 substrate	+	0.5819	58.19%
CYP2C9 substrate	+	0.5143	51.43%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.8889	88.89%
CYP2C9 inhibition	+	0.5185	51.85%
CYP2C19 inhibition	+	0.5439	54.39%
CYP2D6 inhibition	-	0.9095	90.95%
CYP1A2 inhibition	-	0.7916	79.16%
CYP2C8 inhibition	-	0.8597	85.97%
CYP inhibitory promiscuity	+	0.6647	66.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8620	86.20%
Carcinogenicity (trinary)	Non-required	0.5889	58.89%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.7159	71.59%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.6791	67.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7348	73.48%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5521	55.21%
skin sensitisation	-	0.7542	75.42%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7232	72.32%
Acute Oral Toxicity (c)	II	0.4837	48.37%
Estrogen receptor binding	-	0.5659	56.59%
Androgen receptor binding	+	0.5528	55.28%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	+	0.6052	60.52%
Aromatase binding	-	0.6958	69.58%
PPAR gamma	-	0.5505	55.05%
Honey bee toxicity	-	0.7504	75.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.16%	94.80%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL4072	P07858	Cathepsin B	85.11%	93.67%
CHEMBL5028	O14672	ADAM10	84.85%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.71%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.02%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.76%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.61%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10891230
• LOTUS: LTS0038964
• wikiData: Q105132495