[(1R,7R,10R)-10,11,11-trimethyl-4-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate

Details

• Internal ID: 9d8d3e78-3123-4ce4-9aed-0b11749b250a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,7R,10R)-10,11,11-trimethyl-4-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate
• InChI: InChI=1S/C17H26O2/c1-11-5-6-14-9-15-13(10-19-12(2)18)7-8-17(11,15)16(14,3)4/h11,14H,5-10H2,1-4H3/t11-,14-,17+/m1/s1
• InChI Key: PWEPWPMVGVWFFA-ZLENFMNRSA-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: 3.60
• 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	+	0.9972	99.72%
Caco-2	+	0.7764	77.64%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4837	48.37%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	-	0.2563	25.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7303	73.03%
P-glycoprotein inhibitior	-	0.6791	67.91%
P-glycoprotein substrate	-	0.8090	80.90%
CYP3A4 substrate	+	0.6108	61.08%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9530	95.30%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	-	0.5646	56.46%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	-	0.7714	77.14%
CYP2C8 inhibition	-	0.6905	69.05%
CYP inhibitory promiscuity	-	0.6625	66.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4915	49.15%
Eye corrosion	-	0.9448	94.48%
Eye irritation	+	0.5619	56.19%
Skin irritation	-	0.6410	64.10%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5229	52.29%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5828	58.28%
skin sensitisation	+	0.6141	61.41%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7728	77.28%
Estrogen receptor binding	-	0.5969	59.69%
Androgen receptor binding	-	0.4839	48.39%
Thyroid receptor binding	-	0.6606	66.06%
Glucocorticoid receptor binding	-	0.5746	57.46%
Aromatase binding	-	0.5166	51.66%
PPAR gamma	-	0.5671	56.71%
Honey bee toxicity	-	0.8447	84.47%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL233	P35372	Mu opioid receptor	87.13%	97.93%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.13%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.49%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%

Plants that contains it

• Cirsium dipsacolepis

Cross-Links

• PubChem: 162989542
• LOTUS: LTS0118104
• wikiData: Q105215796