Nordavanone

Details

• Internal ID: 4c28e7e5-641b-41b2-a51e-337c0e9c1df1
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one
• SMILES (Canonical): CC(C1CCC(O1)(C)C=C)C(=O)C
• SMILES (Isomeric): CC([C@@H]1CC[C@](O1)(C)C=C)C(=O)C
• InChI: InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8?,10-,11-/m0/s1
• InChI Key: RNEVZQGFNUZDJC-CSUXEGHOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• RNEVZQGFNUZDJC-CSUXEGHOSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5497	54.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3498	34.98%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.9326	93.26%
CYP3A4 substrate	+	0.5607	56.07%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.8347	83.47%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.6703	67.03%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9159	91.59%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.4895	48.95%
Eye corrosion	-	0.6180	61.80%
Eye irritation	+	0.6890	68.90%
Skin irritation	+	0.7001	70.01%
Skin corrosion	-	0.8549	85.49%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6133	61.33%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6942	69.42%
skin sensitisation	+	0.7490	74.90%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.8194	81.94%
Nephrotoxicity	+	0.6054	60.54%
Acute Oral Toxicity (c)	III	0.7815	78.15%
Estrogen receptor binding	-	0.7783	77.83%
Androgen receptor binding	-	0.7176	71.76%
Thyroid receptor binding	-	0.7545	75.45%
Glucocorticoid receptor binding	-	0.5941	59.41%
Aromatase binding	-	0.8289	82.89%
PPAR gamma	-	0.8240	82.40%
Honey bee toxicity	-	0.7476	74.76%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.3901	39.01%

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	93.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.37%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.84%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.79%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.73%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.14%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.34%	100.00%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.27%	82.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.70%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.69%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.03%	98.75%

Plants that contains it

• Artemisia pallens

Cross-Links

• PubChem: 6431481
• LOTUS: LTS0113392
• wikiData: Q105241299