(1R,4R)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene

Details

• Internal ID: 0a95d42c-d74e-4411-a04b-8fa7aea45206
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,4R)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
• SMILES (Canonical): CC(CCC=C(C)C)C12CCC(C=C1)(OO2)C
• SMILES (Isomeric): C[C@H](CCC=C(C)C)[C@]12CC[C@](C=C1)(OO2)C
• InChI: InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)15-10-8-14(4,9-11-15)16-17-15/h6,8,10,13H,5,7,9,11H2,1-4H3/t13-,14+,15-/m1/s1
• InChI Key: LQQPBZXRTDBTDG-QLFBSQMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.9083	90.83%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3834	38.34%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7359	73.59%
P-glycoprotein inhibitior	-	0.9607	96.07%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.7559	75.59%
CYP3A4 inhibition	-	0.8088	80.88%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.6214	62.14%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.6657	66.57%
CYP2C8 inhibition	-	0.9310	93.10%
CYP inhibitory promiscuity	-	0.7286	72.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9505	95.05%
Eye irritation	+	0.5938	59.38%
Skin irritation	-	0.6697	66.97%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6777	67.77%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5100	51.00%
skin sensitisation	+	0.6167	61.67%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.5641	56.41%
Estrogen receptor binding	-	0.7382	73.82%
Androgen receptor binding	-	0.6090	60.90%
Thyroid receptor binding	-	0.4897	48.97%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6237	62.37%
PPAR gamma	-	0.5303	53.03%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9224	92.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.95%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.70%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.63%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	91.61%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.71%	95.93%
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.47%	89.50%

Plants that contains it

• Artemisia xanthochroa

Cross-Links

• PubChem: 162995952
• LOTUS: LTS0145530
• wikiData: Q105155687