Methyl 2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate

Details

• Internal ID: 82b9d809-af2c-4761-b7e7-e31d127830b8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: methyl 2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
• SMILES (Canonical): CC1CCC2(C13CCCC3(C=C2C)C)C(=O)OC
• SMILES (Isomeric): CC1CCC2(C13CCCC3(C=C2C)C)C(=O)OC
• InChI: InChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3
• InChI Key: TVCZZGHOJYZDQA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.71
• 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	+	0.9958	99.58%
Caco-2	+	0.9001	90.01%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3746	37.46%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.8969	89.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7478	74.78%
P-glycoprotein inhibitior	-	0.8769	87.69%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	+	0.6032	60.32%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.8646	86.46%
CYP2C9 inhibition	-	0.8017	80.17%
CYP2C19 inhibition	-	0.6418	64.18%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.7385	73.85%
CYP2C8 inhibition	-	0.7585	75.85%
CYP inhibitory promiscuity	-	0.8436	84.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5475	54.75%
Eye corrosion	-	0.9529	95.29%
Eye irritation	-	0.5409	54.09%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9901	99.01%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5169	51.69%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6156	61.56%
skin sensitisation	+	0.6082	60.82%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7703	77.03%
Acute Oral Toxicity (c)	III	0.7570	75.70%
Estrogen receptor binding	-	0.8242	82.42%
Androgen receptor binding	+	0.7252	72.52%
Thyroid receptor binding	-	0.5888	58.88%
Glucocorticoid receptor binding	-	0.8480	84.80%
Aromatase binding	-	0.6990	69.90%
PPAR gamma	-	0.7112	71.12%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL5028	O14672	ADAM10	84.26%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.25%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.44%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	81.59%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.83%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.71%	92.94%

Plants that contains it

• Callilepis salicifolia
• Filago congesta

Cross-Links

• PubChem: 162960155
• LOTUS: LTS0133506
• wikiData: Q105265194