6,6-Dimethyl-2-oxotricyclo[5.3.1.01,5]undec-9-ene-10-carbaldehyde

Details

• Internal ID: 525e06be-3350-4df3-a84c-13418d71eb41
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 6,6-dimethyl-2-oxotricyclo[5.3.1.01,5]undec-9-ene-10-carbaldehyde
• SMILES (Canonical): CC1(C2CCC(=O)C23CC1CC=C3C=O)C
• SMILES (Isomeric): CC1(C2CCC(=O)C23CC1CC=C3C=O)C
• InChI: InChI=1S/C14H18O2/c1-13(2)9-3-4-10(8-15)14(7-9)11(13)5-6-12(14)16/h4,8-9,11H,3,5-7H2,1-2H3
• InChI Key: SOUXNFJQFCDMMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.53
• 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	+	0.9969	99.69%
Caco-2	+	0.7827	78.27%
Blood Brain Barrier	+	0.7830	78.30%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9674	96.74%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9087	90.87%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.8947	89.47%
CYP3A4 substrate	+	0.5482	54.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.9383	93.83%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.8108	81.08%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.7634	76.34%
CYP inhibitory promiscuity	-	0.8937	89.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5550	55.50%
Eye corrosion	-	0.9452	94.52%
Eye irritation	-	0.7510	75.10%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6788	67.88%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	+	0.7940	79.40%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6840	68.40%
Acute Oral Toxicity (c)	III	0.6823	68.23%
Estrogen receptor binding	-	0.5179	51.79%
Androgen receptor binding	-	0.6870	68.70%
Thyroid receptor binding	-	0.6269	62.69%
Glucocorticoid receptor binding	-	0.7972	79.72%
Aromatase binding	-	0.8328	83.28%
PPAR gamma	-	0.6076	60.76%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9519	95.19%

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	92.49%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.30%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	88.47%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.47%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 14081878
• LOTUS: LTS0015474
• wikiData: Q105257226