2-(1,2,3,10-Tetramethyl-7-oxatricyclo[4.4.0.02,8]decan-4-ylidene)acetaldehyde

Details

• Internal ID: 8d92b6d6-d612-44f4-94c6-eda44f13996b
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2-(1,2,3,10-tetramethyl-7-oxatricyclo[4.4.0.02,8]decan-4-ylidene)acetaldehyde
• SMILES (Canonical): CC1CC2C3(C1(C(O2)CC(=CC=O)C3C)C)C
• SMILES (Isomeric): CC1CC2C3(C1(C(O2)CC(=CC=O)C3C)C)C
• InChI: InChI=1S/C15H22O2/c1-9-7-12-15(4)10(2)11(5-6-16)8-13(17-12)14(9,15)3/h5-6,9-10,12-13H,7-8H2,1-4H3
• InChI Key: YPYVNCRVCYQBRN-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): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.97
• 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	+	1.0000	100.00%
Caco-2	+	0.7846	78.46%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4166	41.66%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9083	90.83%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.8503	85.03%
CYP3A4 substrate	+	0.5216	52.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.6449	64.49%
CYP2C9 inhibition	-	0.8218	82.18%
CYP2C19 inhibition	-	0.5393	53.93%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.5565	55.65%
CYP2C8 inhibition	-	0.9308	93.08%
CYP inhibitory promiscuity	-	0.5277	52.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5449	54.49%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.5366	53.66%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6076	60.76%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7115	71.15%
Acute Oral Toxicity (c)	III	0.6194	61.94%
Estrogen receptor binding	+	0.5854	58.54%
Androgen receptor binding	-	0.4938	49.38%
Thyroid receptor binding	-	0.7598	75.98%
Glucocorticoid receptor binding	-	0.8485	84.85%
Aromatase binding	-	0.6649	66.49%
PPAR gamma	-	0.5177	51.77%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9542	95.42%

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	90.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.58%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.09%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.24%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.00%	97.14%

Plants that contains it

• Ptilidium pulcherrimum

Cross-Links

• PubChem: 162925939
• LOTUS: LTS0241497
• wikiData: Q105352072