8,12-Dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecane

Details

• Internal ID: 0984fedd-46c2-4a1f-addc-15ecfcb1ffbb
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 8,12-dimethyl-4-methylidene-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecane
• SMILES (Canonical): CC1CCC2C(=C)COC23C1CCC4(C3O4)C
• SMILES (Isomeric): CC1CCC2C(=C)COC23C1CCC4(C3O4)C
• InChI: InChI=1S/C15H22O2/c1-9-4-5-11-10(2)8-16-15(11)12(9)6-7-14(3)13(15)17-14/h9,11-13H,2,4-8H2,1,3H3
• InChI Key: DMAQAYJMMDODRC-UHFFFAOYSA-N
• Popularity: 0 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): 21.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.8884	88.84%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3885	38.85%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9057	90.57%
P-glycoprotein inhibitior	-	0.9146	91.46%
P-glycoprotein substrate	-	0.8282	82.82%
CYP3A4 substrate	+	0.6294	62.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7311	73.11%
CYP3A4 inhibition	-	0.8702	87.02%
CYP2C9 inhibition	-	0.7167	71.67%
CYP2C19 inhibition	-	0.6386	63.86%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	+	0.5458	54.58%
CYP2C8 inhibition	-	0.5798	57.98%
CYP inhibitory promiscuity	-	0.6821	68.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.4792	47.92%
Skin irritation	-	0.7203	72.03%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3940	39.40%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6786	67.86%
skin sensitisation	-	0.6169	61.69%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6194	61.94%
Acute Oral Toxicity (c)	III	0.6242	62.42%
Estrogen receptor binding	-	0.5142	51.42%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	+	0.5904	59.04%
Glucocorticoid receptor binding	-	0.5271	52.71%
Aromatase binding	-	0.6170	61.70%
PPAR gamma	-	0.6462	64.62%
Honey bee toxicity	-	0.7692	76.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9675	96.75%

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	90.48%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.55%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	88.25%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.89%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.94%	91.11%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.72%	91.23%
CHEMBL1871	P10275	Androgen Receptor	84.18%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.65%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.72%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.11%	97.14%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 162865639
• LOTUS: LTS0245892
• wikiData: Q104984957