(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one

Details

• Internal ID: 8154d969-da64-4e56-8610-79a9d3d06326
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
• SMILES (Canonical): CC1=CCC(CC1)C2(CC(=O)CC(O2)(C)C)C
• SMILES (Isomeric): CC1=CC[C@@H](CC1)[C@@]2(CC(=O)CC(O2)(C)C)C
• InChI: InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15-/m0/s1
• InChI Key: FBZSMLWLLPEEKP-WFASDCNBSA-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): 26.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8897	88.97%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7135	71.35%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8512	85.12%
P-glycoprotein inhibitior	-	0.9145	91.45%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	+	0.5683	56.83%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.7786	77.86%
CYP2C8 inhibition	-	0.8632	86.32%
CYP inhibitory promiscuity	-	0.7625	76.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5409	54.09%
Eye corrosion	-	0.9651	96.51%
Eye irritation	+	0.5271	52.71%
Skin irritation	-	0.5642	56.42%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.4866	48.66%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.8043	80.43%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	-	0.6199	61.99%
Androgen receptor binding	-	0.8166	81.66%
Thyroid receptor binding	-	0.6042	60.42%
Glucocorticoid receptor binding	-	0.6669	66.69%
Aromatase binding	-	0.7068	70.68%
PPAR gamma	-	0.7398	73.98%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9401	94.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.22%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.24%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.63%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.23%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.14%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.97%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.46%	86.00%

Plants that contains it

• Cedrus deodara

Cross-Links

• PubChem: 101162778
• LOTUS: LTS0078602
• wikiData: Q104993030