(1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl) acetate

Details

• Internal ID: 12b2e201-bef1-476e-95f4-5bdff3e56aab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1,1,3a,7-tetramethyl-2,3,4,5,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl) acetate
• InChI: InChI=1S/C17H26O2/c1-10-6-7-13(19-11(2)18)17(5)9-8-12-15(14(10)17)16(12,3)4/h6,12-15H,7-9H2,1-5H3
• InChI Key: RZFJOHBYVTUAAJ-UHFFFAOYSA-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: 3.80
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.7824	78.24%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6984	69.84%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8516	85.16%
P-glycoprotein inhibitior	-	0.7644	76.44%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	+	0.6742	67.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8098	80.98%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	+	0.7088	70.88%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.7605	76.05%
CYP2C8 inhibition	-	0.6848	68.48%
CYP inhibitory promiscuity	-	0.8283	82.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.5168	51.68%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8694	86.94%
Skin irritation	+	0.4945	49.45%
Skin corrosion	-	0.9824	98.24%
Ames mutagenesis	-	0.7960	79.60%
Human Ether-a-go-go-Related Gene inhibition	-	0.4061	40.61%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6075	60.75%
skin sensitisation	+	0.6736	67.36%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.8065	80.65%
Estrogen receptor binding	+	0.5350	53.50%
Androgen receptor binding	+	0.5733	57.33%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	-	0.5673	56.73%
Aromatase binding	-	0.6406	64.06%
PPAR gamma	-	0.4892	48.92%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9964	99.64%

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	97.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.53%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.58%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL1871	P10275	Androgen Receptor	82.49%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.09%	82.69%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.34%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.24%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73803016
• LOTUS: LTS0001427
• wikiData: Q105248357