2,5,8-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde

Details

• Internal ID: 849f491b-a91b-48e8-b30d-7613b8b656bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
• InChI: InChI=1S/C15H22O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3
• InChI Key: JATAJKGJNRBDBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 1
• 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	+	0.9956	99.56%
Caco-2	+	0.9164	91.64%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6458	64.58%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7127	71.27%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.9131	91.31%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8103	81.03%
CYP3A4 inhibition	-	0.9043	90.43%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.7746	77.46%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.7072	70.72%
CYP2C8 inhibition	-	0.8084	80.84%
CYP inhibitory promiscuity	-	0.7854	78.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5023	50.23%
Eye corrosion	-	0.9152	91.52%
Eye irritation	-	0.5280	52.80%
Skin irritation	+	0.6385	63.85%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5995	59.95%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5094	50.94%
skin sensitisation	+	0.8816	88.16%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4623	46.23%
Acute Oral Toxicity (c)	III	0.7393	73.93%
Estrogen receptor binding	-	0.7875	78.75%
Androgen receptor binding	+	0.6267	62.67%
Thyroid receptor binding	-	0.6451	64.51%
Glucocorticoid receptor binding	-	0.8942	89.42%
Aromatase binding	-	0.7005	70.05%
PPAR gamma	-	0.7989	79.89%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	93.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	87.63%	99.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.88%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.77%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.04%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%

Plants that contains it

• Schistostephium crataegifolium

Cross-Links

• PubChem: 163038344
• LOTUS: LTS0198679
• wikiData: Q105124007