(2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one

Details

• Internal ID: ad9e03a7-43ce-4739-aea7-92b02766f30d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2R,3S,6S)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
• SMILES (Canonical): CC1CCC(C(=O)C1CCC(=O)C)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H](C(=O)[C@@H]1CCC(=O)C)C(C)C
• InChI: InChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12-,13+/m0/s1
• InChI Key: HFYPDKJHTWHBIY-WCFLWFBJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.24
• 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	+	0.9954	99.54%
Caco-2	+	0.7982	79.82%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8546	85.46%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9011	90.11%
P-glycoprotein inhibitior	-	0.9195	91.95%
P-glycoprotein substrate	-	0.7233	72.33%
CYP3A4 substrate	-	0.5783	57.83%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	-	0.9301	93.01%
CYP2C9 inhibition	-	0.8600	86.00%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.7657	76.57%
CYP2C8 inhibition	-	0.9790	97.90%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7395	73.95%
Eye corrosion	-	0.5590	55.90%
Eye irritation	+	0.6471	64.71%
Skin irritation	+	0.5536	55.36%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5953	59.53%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7585	75.85%
skin sensitisation	+	0.8211	82.11%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6830	68.30%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6779	67.79%
Acute Oral Toxicity (c)	III	0.8617	86.17%
Estrogen receptor binding	-	0.8381	83.81%
Androgen receptor binding	-	0.6092	60.92%
Thyroid receptor binding	-	0.7583	75.83%
Glucocorticoid receptor binding	-	0.6169	61.69%
Aromatase binding	-	0.8682	86.82%
PPAR gamma	-	0.9363	93.63%
Honey bee toxicity	-	0.9237	92.37%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9452	94.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.60%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.34%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.11%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.99%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.13%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.21%	92.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.23%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.41%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.37%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Cupressus bakeri

Cross-Links

• PubChem: 11085451
• LOTUS: LTS0041237
• wikiData: Q105027639