(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one

Details

• Internal ID: 78e3b640-2550-4e92-91af-243a54367a2c
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one
• SMILES (Canonical): CC(C)C(CCC(=O)C)C=CC1(CCCO1)C
• SMILES (Isomeric): CC(C)[C@@H](CCC(=O)C)/C=C/[C@@]1(CCCO1)C
• InChI: InChI=1S/C15H26O2/c1-12(2)14(7-6-13(3)16)8-10-15(4)9-5-11-17-15/h8,10,12,14H,5-7,9,11H2,1-4H3/b10-8+/t14-,15-/m0/s1
• InChI Key: GPNLVCAPXPSJQB-VFDMCBIDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7861	78.61%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5783	57.83%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4605	46.05%
P-glycoprotein inhibitior	-	0.9143	91.43%
P-glycoprotein substrate	-	0.8833	88.33%
CYP3A4 substrate	+	0.5152	51.52%
CYP2C9 substrate	-	0.8133	81.33%
CYP2D6 substrate	-	0.8108	81.08%
CYP3A4 inhibition	-	0.8974	89.74%
CYP2C9 inhibition	-	0.7951	79.51%
CYP2C19 inhibition	-	0.7501	75.01%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.6436	64.36%
CYP2C8 inhibition	-	0.9357	93.57%
CYP inhibitory promiscuity	-	0.7703	77.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5220	52.20%
Eye corrosion	-	0.6069	60.69%
Eye irritation	-	0.5846	58.46%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6880	68.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5898	58.98%
skin sensitisation	+	0.8007	80.07%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7719	77.19%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4698	46.98%
Acute Oral Toxicity (c)	III	0.8603	86.03%
Estrogen receptor binding	-	0.7833	78.33%
Androgen receptor binding	-	0.8936	89.36%
Thyroid receptor binding	+	0.5244	52.44%
Glucocorticoid receptor binding	+	0.6653	66.53%
Aromatase binding	-	0.8526	85.26%
PPAR gamma	-	0.7404	74.04%
Honey bee toxicity	-	0.8188	81.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7320	73.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.19%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.08%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.50%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.40%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	84.37%	98.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.32%	98.75%
CHEMBL236	P41143	Delta opioid receptor	81.56%	99.35%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.52%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.22%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.63%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163045772
• LOTUS: LTS0244642
• wikiData: Q105015018