(E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methyl-N-[N-(3-methylbut-2-enoyl)carbamimidoyl]pent-2-enamide

Details

• Internal ID: 4d9e71d2-dd35-4a20-9f36-763abf373e1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methyl-N-[N-(3-methylbut-2-enoyl)carbamimidoyl]pent-2-enamide
• InChI: InChI=1S/C21H33N3O2/c1-14(2)12-18(25)23-20(22)24-19(26)13-15(3)9-10-17-16(4)8-7-11-21(17,5)6/h12-13,17H,4,7-11H2,1-3,5-6H3,(H3,22,23,24,25,26)/b15-13+/t17-/m1/s1
• InChI Key: HINVIOJVCPFUJR-LCJXNMAOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₃N₃O₂
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.25727730 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.7688	76.88%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7409	74.09%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4692	46.92%
P-glycoprotein inhibitior	-	0.5832	58.32%
P-glycoprotein substrate	-	0.6034	60.34%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	+	0.6183	61.83%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.6346	63.46%
CYP2C9 inhibition	-	0.5337	53.37%
CYP2C19 inhibition	+	0.5207	52.07%
CYP2D6 inhibition	-	0.8839	88.39%
CYP1A2 inhibition	-	0.7791	77.91%
CYP2C8 inhibition	-	0.5904	59.04%
CYP inhibitory promiscuity	-	0.5170	51.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.9364	93.64%
Skin irritation	-	0.7232	72.32%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.6523	65.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.7067	70.67%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5508	55.08%
skin sensitisation	-	0.7554	75.54%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5053	50.53%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7505	75.05%
Acute Oral Toxicity (c)	III	0.5591	55.91%
Estrogen receptor binding	+	0.5730	57.30%
Androgen receptor binding	+	0.7858	78.58%
Thyroid receptor binding	+	0.7258	72.58%
Glucocorticoid receptor binding	+	0.6196	61.96%
Aromatase binding	+	0.7623	76.23%
PPAR gamma	+	0.7743	77.43%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.66%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.15%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.46%	95.50%
CHEMBL233	P35372	Mu opioid receptor	86.96%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	83.98%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.13%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.39%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.87%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145962830
• LOTUS: LTS0221569
• wikiData: Q105028931