[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate

Details

• Internal ID: 2c551389-bfb1-4831-b535-1e717e03b5ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: [6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
• InChI: InChI=1S/C17H28O3/c1-11-6-7-15(20-12(2)18)17(5)9-8-13(10-14(11)17)16(3,4)19/h13,15,19H,6-10H2,1-5H3
• InChI Key: CILROEPKLJZUBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• 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	+	0.9063	90.63%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8787	87.87%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7804	78.04%
P-glycoprotein inhibitior	-	0.6629	66.29%
P-glycoprotein substrate	-	0.9319	93.19%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8350	83.50%
CYP2C9 inhibition	-	0.7264	72.64%
CYP2C19 inhibition	-	0.6353	63.53%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.7736	77.36%
CYP2C8 inhibition	-	0.5593	55.93%
CYP inhibitory promiscuity	-	0.8726	87.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.6188	61.88%
Skin irritation	+	0.5814	58.14%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6318	63.18%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5282	52.82%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5466	54.66%
Acute Oral Toxicity (c)	III	0.8095	80.95%
Estrogen receptor binding	+	0.6443	64.43%
Androgen receptor binding	-	0.6231	62.31%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5833	58.33%
Aromatase binding	-	0.6208	62.08%
PPAR gamma	-	0.5474	54.74%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	92.45%	92.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.74%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL1871	P10275	Androgen Receptor	88.50%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL5028	O14672	ADAM10	83.72%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.90%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.88%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.08%	97.14%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 163059532
• LOTUS: LTS0188743
• wikiData: Q104959945