3-[1-(5-Ethenyl-5-methyloxolan-2-yl)ethyl]-6,6-dimethyl-1,2-dioxin-3-ol

Details

• Internal ID: d078f821-017a-4929-bf91-43dc553613d4
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 3-[1-(5-ethenyl-5-methyloxolan-2-yl)ethyl]-6,6-dimethyl-1,2-dioxin-3-ol
• SMILES (Canonical): CC(C1CCC(O1)(C)C=C)C2(C=CC(OO2)(C)C)O
• SMILES (Isomeric): CC(C1CCC(O1)(C)C=C)C2(C=CC(OO2)(C)C)O
• InChI: InChI=1S/C15H24O4/c1-6-14(5)8-7-12(17-14)11(2)15(16)10-9-13(3,4)18-19-15/h6,9-12,16H,1,7-8H2,2-5H3
• InChI Key: NSCUDPABUZNJRT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8514	85.14%
Caco-2	+	0.7098	70.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5936	59.36%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.8939	89.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6925	69.25%
P-glycoprotein inhibitior	-	0.8641	86.41%
P-glycoprotein substrate	-	0.8659	86.59%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.7898	78.98%
CYP2C9 inhibition	-	0.8569	85.69%
CYP2C19 inhibition	-	0.8337	83.37%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.7367	73.67%
CYP2C8 inhibition	-	0.7487	74.87%
CYP inhibitory promiscuity	-	0.9477	94.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5449	54.49%
Eye corrosion	-	0.9577	95.77%
Eye irritation	-	0.9591	95.91%
Skin irritation	-	0.5947	59.47%
Skin corrosion	-	0.8153	81.53%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6826	68.26%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6870	68.70%
skin sensitisation	-	0.6999	69.99%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.6049	60.49%
Androgen receptor binding	-	0.5765	57.65%
Thyroid receptor binding	+	0.6618	66.18%
Glucocorticoid receptor binding	+	0.7421	74.21%
Aromatase binding	+	0.6506	65.06%
PPAR gamma	-	0.6003	60.03%
Honey bee toxicity	-	0.7622	76.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7827	78.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4072	P07858	Cathepsin B	96.53%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.72%	96.09%
CHEMBL3837	P07711	Cathepsin L	90.00%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.29%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.34%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.00%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.25%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.37%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.20%	93.56%

Plants that contains it

• Artemisia abrotanum
• Artemisia reptans
• Seriphidium deserti
• Tanacetum vulgare

Cross-Links

• PubChem: 101652690
• LOTUS: LTS0017199
• wikiData: Q105184962