(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

Details

• Internal ID: 55091c61-670a-482f-9a6d-1c8c6a98461e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
• InChI: InChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25+,26-/m1/s1
• InChI Key: UQEJAGGYKHOOEK-APNJFKHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₃
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.25079494 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6712	67.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8083	80.83%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9543	95.43%
P-glycoprotein inhibitior	-	0.4887	48.87%
P-glycoprotein substrate	-	0.6625	66.25%
CYP3A4 substrate	+	0.5313	53.13%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.6047	60.47%
CYP2C9 inhibition	-	0.6018	60.18%
CYP2C19 inhibition	-	0.5677	56.77%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8156	81.56%
CYP2C8 inhibition	+	0.4518	45.18%
CYP inhibitory promiscuity	+	0.5315	53.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8956	89.56%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.9697	96.97%
Skin irritation	-	0.5922	59.22%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8279	82.79%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6388	63.88%
skin sensitisation	-	0.5538	55.38%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5632	56.32%
Acute Oral Toxicity (c)	III	0.5214	52.14%
Estrogen receptor binding	+	0.5724	57.24%
Androgen receptor binding	+	0.6869	68.69%
Thyroid receptor binding	+	0.6054	60.54%
Glucocorticoid receptor binding	+	0.7340	73.40%
Aromatase binding	+	0.6775	67.75%
PPAR gamma	-	0.5179	51.79%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.18%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.33%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.53%	96.00%
CHEMBL5028	O14672	ADAM10	83.60%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162887310
• LOTUS: LTS0059876
• wikiData: Q105277194