[(1R,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate

Details

• Internal ID: e8f7b7a0-7bc3-49da-81e8-fd7961f0d4b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: [(1R,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
• InChI: InChI=1S/C17H26O2/c1-11(2)14-8-9-17(5)15(10-14)12(3)6-7-16(17)19-13(4)18/h6,14-16H,1,7-10H2,2-5H3/t14-,15+,16-,17-/m1/s1
• InChI Key: LLSTWTLESNGQEI-YYIAUSFCSA-N
• Popularity: 2 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: 4.40
• Atomic LogP (AlogP): 4.27
• 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	+	1.0000	100.00%
Caco-2	+	0.8509	85.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5996	59.96%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9037	90.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6554	65.54%
P-glycoprotein inhibitior	-	0.8696	86.96%
P-glycoprotein substrate	-	0.8813	88.13%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.5857	58.57%
CYP2C9 inhibition	-	0.8943	89.43%
CYP2C19 inhibition	+	0.6931	69.31%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.7328	73.28%
CYP2C8 inhibition	-	0.7960	79.60%
CYP inhibitory promiscuity	-	0.8697	86.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Warning	0.4729	47.29%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.6291	62.91%
Skin irritation	+	0.5393	53.93%
Skin corrosion	-	0.9864	98.64%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6922	69.22%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6380	63.80%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6873	68.73%
Acute Oral Toxicity (c)	III	0.9106	91.06%
Estrogen receptor binding	-	0.5566	55.66%
Androgen receptor binding	-	0.5755	57.55%
Thyroid receptor binding	-	0.6288	62.88%
Glucocorticoid receptor binding	-	0.5201	52.01%
Aromatase binding	-	0.7357	73.57%
PPAR gamma	+	0.5834	58.34%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.74%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.92%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.82%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	87.33%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.71%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL5028	O14672	ADAM10	80.17%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162891872
• LOTUS: LTS0246660
• wikiData: Q105153716