(2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one

Details

• Internal ID: 3106ca20-0176-41b8-9f43-53db8ede11b7
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
• SMILES (Canonical): CC(=CCCC1(C(=O)CCC(O1)(C)C=C)C)C
• SMILES (Isomeric): CC(=CCC[C@@]1(C(=O)CC[C@](O1)(C)C=C)C)C
• InChI: InChI=1S/C15H24O2/c1-6-14(4)11-9-13(16)15(5,17-14)10-7-8-12(2)3/h6,8H,1,7,9-11H2,2-5H3/t14-,15+/m0/s1
• InChI Key: IPMAESOGOSAYQW-LSDHHAIUSA-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: 3.40
• Atomic LogP (AlogP): 3.82
• 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	+	0.9905	99.05%
Caco-2	+	0.8498	84.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6948	69.48%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.8852	88.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6330	63.30%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9375	93.75%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.7887	78.87%
CYP3A4 inhibition	-	0.7751	77.51%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.6997	69.97%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.6395	63.95%
CYP2C8 inhibition	-	0.9264	92.64%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6073	60.73%
Eye corrosion	-	0.9557	95.57%
Eye irritation	+	0.7038	70.38%
Skin irritation	-	0.5141	51.41%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5302	53.02%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5774	57.74%
skin sensitisation	+	0.7145	71.45%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.7775	77.75%
Acute Oral Toxicity (c)	III	0.8513	85.13%
Estrogen receptor binding	-	0.7456	74.56%
Androgen receptor binding	-	0.7485	74.85%
Thyroid receptor binding	-	0.6339	63.39%
Glucocorticoid receptor binding	-	0.5913	59.13%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	-	0.6386	63.86%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9544	95.44%

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	95.32%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.86%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Asteriscus sericeus

Cross-Links

• PubChem: 163033127
• LOTUS: LTS0176884
• wikiData: Q105117315