4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal

Details

• Internal ID: 34eeb13b-fd56-4f5f-8dd6-1952b5fba0c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
• SMILES (Canonical): CC(=O)CCC1C(CC1(C)C)C(=C)CCC=O
• SMILES (Isomeric): CC(=O)CC[C@H]1[C@@H](CC1(C)C)C(=C)CCC=O
• InChI: InChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3/t13-,14-/m0/s1
• InChI Key: PJJCDGMFEIUQRZ-KBPBESRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7931	79.31%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6119	61.19%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	-	0.2464	24.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7032	70.32%
P-glycoprotein inhibitior	-	0.8345	83.45%
P-glycoprotein substrate	-	0.7791	77.91%
CYP3A4 substrate	+	0.5459	54.59%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8099	80.99%
CYP3A4 inhibition	-	0.7857	78.57%
CYP2C9 inhibition	-	0.7861	78.61%
CYP2C19 inhibition	-	0.7267	72.67%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.6376	63.76%
CYP2C8 inhibition	-	0.9023	90.23%
CYP inhibitory promiscuity	-	0.8196	81.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	-	0.8760	87.60%
Eye irritation	-	0.5081	50.81%
Skin irritation	+	0.6276	62.76%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7626	76.26%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	+	0.8377	83.77%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7608	76.08%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.7148	71.48%
Acute Oral Toxicity (c)	III	0.7953	79.53%
Estrogen receptor binding	-	0.8105	81.05%
Androgen receptor binding	-	0.7126	71.26%
Thyroid receptor binding	-	0.6482	64.82%
Glucocorticoid receptor binding	-	0.6467	64.67%
Aromatase binding	-	0.8308	83.08%
PPAR gamma	-	0.8096	80.96%
Honey bee toxicity	-	0.8054	80.54%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	99.76%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.16%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.60%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.79%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.52%	95.56%

Plants that contains it

• Helenium amarum

Cross-Links

• PubChem: 162912283
• LOTUS: LTS0262400
• wikiData: Q105209997