(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde

Details

• Internal ID: 5f609049-b61a-49ee-a07e-9bbe0cf0ad51
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3/b10-7+/t11-,12-,13-,15-/m1/s1
• InChI Key: FSJLFSAGQWYUAY-FGKXYBHWSA-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): 29.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.12
• 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	+	0.9952	99.52%
Caco-2	+	0.8597	85.97%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3734	37.34%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.9690	96.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9573	95.73%
P-glycoprotein inhibitior	-	0.9144	91.44%
P-glycoprotein substrate	-	0.9223	92.23%
CYP3A4 substrate	+	0.5854	58.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.8224	82.24%
CYP2C9 inhibition	+	0.6131	61.31%
CYP2C19 inhibition	+	0.7422	74.22%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	+	0.7664	76.64%
CYP2C8 inhibition	-	0.7632	76.32%
CYP inhibitory promiscuity	-	0.8649	86.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5790	57.90%
Eye corrosion	-	0.9181	91.81%
Eye irritation	-	0.8752	87.52%
Skin irritation	+	0.5590	55.90%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6937	69.37%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5268	52.68%
skin sensitisation	+	0.7854	78.54%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6527	65.27%
Acute Oral Toxicity (c)	III	0.7545	75.45%
Estrogen receptor binding	+	0.7233	72.33%
Androgen receptor binding	-	0.5688	56.88%
Thyroid receptor binding	-	0.5111	51.11%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6821	68.21%
PPAR gamma	-	0.6779	67.79%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9041	90.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.33%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.39%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.90%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.51%	86.00%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.13%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.30%	95.50%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.30%	100.00%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 163056184
• LOTUS: LTS0064004
• wikiData: Q105000676