[(3aS,4R,5S,7aR)-3a,4-dimethyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 8a209bab-8862-4e93-a2de-416ad22d0fa0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3aS,4R,5S,7aR)-3a,4-dimethyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-12-8-13(17)9-16(12,4)11(14)3/h5,11-12,14H,6-9H2,1-4H3/b10-5-/t11-,12+,14-,16+/m0/s1
• InChI Key: WXJJTQQUCSKWGC-ZCAZKVEBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 3
• 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	+	0.9967	99.67%
Caco-2	+	0.9033	90.33%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7711	77.11%
P-glycoprotein inhibitior	-	0.7858	78.58%
P-glycoprotein substrate	-	0.7974	79.74%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.8152	81.52%
CYP2C9 inhibition	-	0.9146	91.46%
CYP2C19 inhibition	-	0.7656	76.56%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	-	0.8915	89.15%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Warning	0.4920	49.20%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9789	97.89%
Skin irritation	+	0.6581	65.81%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7438	74.38%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7336	73.36%
skin sensitisation	+	0.5232	52.32%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.8043	80.43%
Acute Oral Toxicity (c)	III	0.7359	73.59%
Estrogen receptor binding	+	0.5501	55.01%
Androgen receptor binding	-	0.7117	71.17%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6726	67.26%
Aromatase binding	-	0.6663	66.63%
PPAR gamma	-	0.5255	52.55%
Honey bee toxicity	-	0.7206	72.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.66%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.30%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	86.14%	97.05%
CHEMBL221	P23219	Cyclooxygenase-1	84.53%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.01%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.18%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.73%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.60%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

• Farfugium japonicum

Cross-Links

• PubChem: 101517790
• LOTUS: LTS0052390
• wikiData: Q105314690