(4S)-4-[(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]cyclohexene-1-carboxylic acid

Details

• Internal ID: 99889445-3e3c-4b5c-b9d1-df9b6bd536ae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (4S)-4-[(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]cyclohexene-1-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-10(2)13-8-9-15(13,3)12-6-4-11(5-7-12)14(16)17/h4,12-13H,1,5-9H2,2-3H3,(H,16,17)/t12-,13+,15+/m1/s1
• InChI Key: BLGAJKOXJDHQAR-IPYPFGDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8130	81.30%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7268	72.68%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.7971	79.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8284	82.84%
P-glycoprotein inhibitior	-	0.9433	94.33%
P-glycoprotein substrate	-	0.8889	88.89%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.9231	92.31%
CYP3A4 inhibition	-	0.9055	90.55%
CYP2C9 inhibition	-	0.8031	80.31%
CYP2C19 inhibition	-	0.8319	83.19%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.8368	83.68%
CYP2C8 inhibition	-	0.8683	86.83%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8243	82.43%
Carcinogenicity (trinary)	Non-required	0.5811	58.11%
Eye corrosion	-	0.9405	94.05%
Eye irritation	-	0.5663	56.63%
Skin irritation	-	0.5351	53.51%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5448	54.48%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.7253	72.53%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4645	46.45%
Acute Oral Toxicity (c)	III	0.7032	70.32%
Estrogen receptor binding	-	0.6213	62.13%
Androgen receptor binding	-	0.5944	59.44%
Thyroid receptor binding	+	0.5196	51.96%
Glucocorticoid receptor binding	+	0.6481	64.81%
Aromatase binding	-	0.5539	55.39%
PPAR gamma	+	0.6483	64.83%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.48%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL5028	O14672	ADAM10	82.79%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.59%	93.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.14%	94.08%

Plants that contains it

• Illicium dunnianum

Cross-Links

• PubChem: 163038656
• LOTUS: LTS0268982
• wikiData: Q104937985