[(2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate

Details

• Internal ID: 0d9fdc3f-81f7-4612-b641-0e53f2fb1a49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: [(2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
• InChI: InChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16?,17-/m1/s1
• InChI Key: RXXAPCMCUQFCMQ-KXWWZIMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 2
• 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	+	0.9969	99.69%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4050	40.50%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.8559	85.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6407	64.07%
P-glycoprotein inhibitior	-	0.9188	91.88%
P-glycoprotein substrate	-	0.8007	80.07%
CYP3A4 substrate	+	0.5929	59.29%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8937	89.37%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.6418	64.18%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.7304	73.04%
CYP2C8 inhibition	-	0.8203	82.03%
CYP inhibitory promiscuity	-	0.7200	72.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4930	49.30%
Eye corrosion	-	0.8536	85.36%
Eye irritation	-	0.7493	74.93%
Skin irritation	-	0.5192	51.92%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4785	47.85%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5502	55.02%
skin sensitisation	+	0.5719	57.19%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7052	70.52%
Acute Oral Toxicity (c)	III	0.7847	78.47%
Estrogen receptor binding	-	0.5141	51.41%
Androgen receptor binding	+	0.6516	65.16%
Thyroid receptor binding	-	0.5546	55.46%
Glucocorticoid receptor binding	-	0.5353	53.53%
Aromatase binding	+	0.5992	59.92%
PPAR gamma	+	0.5412	54.12%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5705	57.05%
Fish aquatic toxicity	+	0.9929	99.29%

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	98.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.82%	82.69%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.09%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.99%	95.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.97%	91.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.24%	94.33%

Plants that contains it

• Pluchea sericea

Cross-Links

• PubChem: 100966794
• NPASS: NPC94430
• LOTUS: LTS0095387
• wikiData: Q105247348