(1R,4S,7S)-5-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene

Details

• Internal ID: b4fd0121-23b3-4c28-976e-d827e0a178a6
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,4S,7S)-5-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
• SMILES (Canonical): CC1=CC2C(CC1OO2)C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](C[C@@H]1OO2)[C@H](C)CCC=C(C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14+,15+/m1/s1
• InChI Key: LJPSCRDRIZSODI-UNQGMJICSA-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): 4.03
• 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	+	0.9913	99.13%
Caco-2	+	0.8493	84.93%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.4087	40.87%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8533	85.33%
P-glycoprotein inhibitior	-	0.9254	92.54%
P-glycoprotein substrate	-	0.8076	80.76%
CYP3A4 substrate	-	0.5427	54.27%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7413	74.13%
CYP3A4 inhibition	-	0.7988	79.88%
CYP2C9 inhibition	-	0.7869	78.69%
CYP2C19 inhibition	-	0.6603	66.03%
CYP2D6 inhibition	-	0.9078	90.78%
CYP1A2 inhibition	-	0.5937	59.37%
CYP2C8 inhibition	-	0.9472	94.72%
CYP inhibitory promiscuity	-	0.7265	72.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6244	62.44%
Eye corrosion	-	0.9257	92.57%
Eye irritation	-	0.8316	83.16%
Skin irritation	-	0.6592	65.92%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5662	56.62%
skin sensitisation	+	0.5808	58.08%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.6487	64.87%
Estrogen receptor binding	-	0.8506	85.06%
Androgen receptor binding	-	0.7710	77.10%
Thyroid receptor binding	-	0.6192	61.92%
Glucocorticoid receptor binding	-	0.5386	53.86%
Aromatase binding	-	0.8407	84.07%
PPAR gamma	-	0.5909	59.09%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9243	92.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.46%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.38%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.39%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.21%	95.56%

Plants that contains it

• Senecio selloi

Cross-Links

• PubChem: 162897431
• LOTUS: LTS0052176
• wikiData: Q105152715