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

Details

• Internal ID: fadda3ef-e2f2-4dfd-82f0-c21b12a3463d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3aR,4R,7S,7aR)-7,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC(C2(C1CC(=O)C2)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1CC(=O)C2)C)C
• InChI: InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3/b10-5-/t11-,13-,14+,16+/m0/s1
• InChI Key: NTQLFJJSDMFFOW-YQMRWGRRSA-N
• Popularity: 0 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	+	0.8833	88.33%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7608	76.08%
P-glycoprotein inhibitior	-	0.7645	76.45%
P-glycoprotein substrate	-	0.8501	85.01%
CYP3A4 substrate	+	0.6120	61.20%
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	-	0.8680	86.80%
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	-	0.9012	90.12%
Skin irritation	+	0.6581	65.81%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7217	72.17%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6055	60.55%
skin sensitisation	+	0.5232	52.32%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7763	77.63%
Acute Oral Toxicity (c)	III	0.7359	73.59%
Estrogen receptor binding	-	0.5487	54.87%
Androgen receptor binding	-	0.6784	67.84%
Thyroid receptor binding	+	0.6250	62.50%
Glucocorticoid receptor binding	-	0.8022	80.22%
Aromatase binding	-	0.6775	67.75%
PPAR gamma	-	0.5628	56.28%
Honey bee toxicity	-	0.5530	55.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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	95.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	90.33%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.62%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.81%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.34%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.68%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.40%	91.07%

Plants that contains it

• Parasenecio petasitoides

Cross-Links

• PubChem: 101548936
• LOTUS: LTS0017424
• wikiData: Q105185588