[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate

Details

• Internal ID: afef397b-73af-4527-970d-678a64ffd0b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: [7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1(CCCC2(C1CC(CC2)C(C)(C)O)C)C
• SMILES (Isomeric): CC(=O)OC1(CCCC2(C1CC(CC2)C(C)(C)O)C)C
• InChI: InChI=1S/C17H30O3/c1-12(18)20-17(5)9-6-8-16(4)10-7-13(11-14(16)17)15(2,3)19/h13-14,19H,6-11H2,1-5H3
• InChI Key: MDTLDIKCACCNKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₃
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.69
• 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	+	0.9947	99.47%
Caco-2	+	0.7741	77.41%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8636	86.36%
P-glycoprotein inhibitior	-	0.8396	83.96%
P-glycoprotein substrate	-	0.8932	89.32%
CYP3A4 substrate	+	0.6187	61.87%
CYP2C9 substrate	-	0.6408	64.08%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.8987	89.87%
CYP2C9 inhibition	-	0.5602	56.02%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.9708	97.08%
CYP1A2 inhibition	-	0.8362	83.62%
CYP2C8 inhibition	-	0.5896	58.96%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.8275	82.75%
Skin irritation	-	0.5568	55.68%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5334	53.34%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6321	63.21%
Acute Oral Toxicity (c)	III	0.8446	84.46%
Estrogen receptor binding	+	0.7117	71.17%
Androgen receptor binding	-	0.6873	68.73%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	+	0.5782	57.82%
Aromatase binding	-	0.5978	59.78%
PPAR gamma	-	0.6848	68.48%
Honey bee toxicity	-	0.7334	73.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9827	98.27%

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	98.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.87%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.83%	82.69%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.44%	93.04%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.48%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.16%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.29%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.86%	95.69%

Plants that contains it

• Ratibida mexicana

Cross-Links

• PubChem: 163102242
• LOTUS: LTS0251856
• wikiData: Q105161948