(1S,2R,7R,9S)-1,5-dimethyl-9-prop-1-en-2-yl-8,12-dioxatricyclo[7.2.1.02,7]dodec-5-ene

Details

• Internal ID: 9c0a3ce9-f9f3-4bf0-b41c-77933b02f0b7
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2R,7R,9S)-1,5-dimethyl-9-prop-1-en-2-yl-8,12-dioxatricyclo[7.2.1.02,7]dodec-5-ene
• InChI: InChI=1S/C15H22O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h9,12-13H,1,5-8H2,2-4H3/t12-,13-,14+,15+/m1/s1
• InChI Key: ZMHISHRHYGBSCM-KBXIAJHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8346	83.46%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.3828	38.28%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.8931	89.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9354	93.54%
P-glycoprotein substrate	-	0.8437	84.37%
CYP3A4 substrate	+	0.6083	60.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7472	74.72%
CYP3A4 inhibition	-	0.7917	79.17%
CYP2C9 inhibition	-	0.7647	76.47%
CYP2C19 inhibition	-	0.5281	52.81%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	+	0.5646	56.46%
CYP2C8 inhibition	+	0.4788	47.88%
CYP inhibitory promiscuity	-	0.8041	80.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5780	57.80%
Eye corrosion	-	0.9745	97.45%
Eye irritation	+	0.6265	62.65%
Skin irritation	-	0.6645	66.45%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6221	62.21%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5017	50.17%
skin sensitisation	-	0.5885	58.85%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4610	46.10%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	-	0.7696	76.96%
Androgen receptor binding	-	0.5766	57.66%
Thyroid receptor binding	+	0.5279	52.79%
Glucocorticoid receptor binding	-	0.5417	54.17%
Aromatase binding	-	0.6500	65.00%
PPAR gamma	-	0.5473	54.73%
Honey bee toxicity	-	0.8929	89.29%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9750	97.50%

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	97.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.55%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.59%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	86.13%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	86.04%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.88%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.28%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.12%	96.43%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.86%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.48%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15043234
• LOTUS: LTS0192677
• wikiData: Q105379463