2-[(1R,2S,3R,6S,7S,8R)-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde

Details

• Internal ID: cc46d402-9660-43ca-994a-73a913a22873
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 2-[(1R,2S,3R,6S,7S,8R)-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
• SMILES (Canonical): CC1CCC2(C1(C3OC(=O)C(C2C)(O3)CC=O)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@]1([C@H]3OC(=O)[C@@]([C@H]2C)(O3)CC=O)C)C
• InChI: InChI=1S/C15H22O4/c1-9-5-6-13(3)10(2)15(7-8-16)11(17)18-12(19-15)14(9,13)4/h8-10,12H,5-7H2,1-4H3/t9-,10+,12+,13+,14-,15-/m1/s1
• InChI Key: FYOUWBUFZKBYMB-JXKDEVGASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	+	0.7926	79.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6451	64.51%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9292	92.92%
P-glycoprotein inhibitior	-	0.8328	83.28%
P-glycoprotein substrate	-	0.7768	77.68%
CYP3A4 substrate	+	0.5780	57.80%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.9250	92.50%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.9171	91.71%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.7061	70.61%
CYP2C8 inhibition	-	0.7734	77.34%
CYP inhibitory promiscuity	-	0.9816	98.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8261	82.61%
Skin irritation	-	0.5767	57.67%
Skin corrosion	-	0.5091	50.91%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6623	66.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5173	51.73%
skin sensitisation	-	0.8397	83.97%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4679	46.79%
Acute Oral Toxicity (c)	III	0.5318	53.18%
Estrogen receptor binding	+	0.7311	73.11%
Androgen receptor binding	+	0.5743	57.43%
Thyroid receptor binding	-	0.5846	58.46%
Glucocorticoid receptor binding	-	0.6977	69.77%
Aromatase binding	+	0.5757	57.57%
PPAR gamma	-	0.5447	54.47%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8414	84.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.45%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.80%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.71%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.91%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.72%	96.61%
CHEMBL4072	P07858	Cathepsin B	84.20%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.32%	93.40%
CHEMBL2996	Q05655	Protein kinase C delta	80.73%	97.79%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.70%	94.80%
CHEMBL1902	P62942	FK506-binding protein 1A	80.49%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162931315
• LOTUS: LTS0078924
• wikiData: Q105004617