(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde

Details

• Internal ID: fc67e032-cea1-4173-90ff-893e02ba94ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
• InChI: InChI=1S/C15H22O3/c1-11(2)13(17)7-9-15(3)8-6-12(10-16)4-5-14(15)18/h6,10-11H,4-5,7-9H2,1-3H3/t15-/m0/s1
• InChI Key: QIEVEAOIHTYATD-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.8584	85.84%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7426	74.26%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5518	55.18%
P-glycoprotein inhibitior	-	0.9316	93.16%
P-glycoprotein substrate	-	0.8828	88.28%
CYP3A4 substrate	-	0.5404	54.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.8753	87.53%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.8594	85.94%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.8181	81.81%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	-	0.9118	91.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.5918	59.18%
Eye corrosion	-	0.9463	94.63%
Eye irritation	-	0.7873	78.73%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6297	62.97%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	+	0.7655	76.55%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5577	55.77%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	-	0.9079	90.79%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	-	0.6827	68.27%
Glucocorticoid receptor binding	-	0.7881	78.81%
Aromatase binding	-	0.6682	66.82%
PPAR gamma	-	0.6237	62.37%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	90.48%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	88.98%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.88%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.61%	85.30%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.73%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.59%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.98%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.47%	95.50%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 162989011
• LOTUS: LTS0027422
• wikiData: Q105221334