2-[(2R,4aS,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-yl acetate

Details

• Internal ID: 3dd1a300-d879-4ff5-8698-69f53152878c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-[(2R,4aS,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-yl acetate
• InChI: InChI=1S/C17H26O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h6-7,9,14-15H,8,10-11H2,1-5H3/t14-,15+,17-/m1/s1
• InChI Key: CSOYZQWCIGODIW-HLLBOEOZSA-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: 4.00
• 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	+	0.9049	90.49%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4638	46.38%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.8694	86.94%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7405	74.05%
P-glycoprotein inhibitior	-	0.8399	83.99%
P-glycoprotein substrate	-	0.8042	80.42%
CYP3A4 substrate	+	0.6472	64.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.8609	86.09%
CYP2C9 inhibition	-	0.5619	56.19%
CYP2C19 inhibition	+	0.8238	82.38%
CYP2D6 inhibition	-	0.9066	90.66%
CYP1A2 inhibition	-	0.8474	84.74%
CYP2C8 inhibition	-	0.5601	56.01%
CYP inhibitory promiscuity	-	0.6355	63.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5053	50.53%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.9349	93.49%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9935	99.35%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7824	78.24%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	+	0.7791	77.91%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7454	74.54%
Acute Oral Toxicity (c)	III	0.8617	86.17%
Estrogen receptor binding	+	0.5727	57.27%
Androgen receptor binding	-	0.6972	69.72%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	-	0.5662	56.62%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	-	0.7408	74.08%
Honey bee toxicity	-	0.7716	77.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL1871	P10275	Androgen Receptor	88.74%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.46%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.32%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	83.24%	91.49%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.33%	93.04%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 162821373
• LOTUS: LTS0266861
• wikiData: Q104969476