(E)-2-methyl-4-[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]but-2-enal

Details

• Internal ID: f698298c-42b6-44c6-8a32-587f1a7e0fcf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (E)-2-methyl-4-[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]but-2-enal
• SMILES (Canonical): CC1CCC(C(=O)C1CC=C(C)C=O)C(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@H](C(=O)[C@H]1C/C=C(\C)/C=O)C(C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)13-8-6-12(4)14(15(13)17)7-5-11(3)9-16/h5,9-10,12-14H,6-8H2,1-4H3/b11-5+/t12-,13+,14+/m1/s1
• InChI Key: ANNXGWUSDOUWBS-XMASSBRRSA-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: 3.40
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8607	86.07%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8374	83.74%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.6085	60.85%
CYP3A4 substrate	-	0.5217	52.17%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.9101	91.01%
CYP2C9 inhibition	-	0.6945	69.45%
CYP2C19 inhibition	-	0.6987	69.87%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	-	0.5676	56.76%
CYP2C8 inhibition	-	0.9632	96.32%
CYP inhibitory promiscuity	-	0.7179	71.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.8994	89.94%
Eye irritation	-	0.7955	79.55%
Skin irritation	+	0.5993	59.93%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3656	36.56%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6995	69.95%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	-	0.7540	75.40%
Androgen receptor binding	-	0.5978	59.78%
Thyroid receptor binding	-	0.7564	75.64%
Glucocorticoid receptor binding	-	0.6531	65.31%
Aromatase binding	-	0.8370	83.70%
PPAR gamma	-	0.8111	81.11%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.43%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.39%	93.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.50%	93.40%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.35%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.16%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.69%	95.89%

Plants that contains it

• Jungermannia infusca

Cross-Links

• PubChem: 11746638
• LOTUS: LTS0217550
• wikiData: Q104915310