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

Details

• Internal ID: 322caa5d-fbd7-4f6e-af7a-980e1faf74c2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1S,3S,3aR,4R,5S,7aR)-1,4,5-triethyl-3,7-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
• InChI: InChI=1S/C26H34O3/c1-6-20-21-17(4)16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22(21)18(5)23(20)27/h9-16,18,20-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t18-,20-,21-,22-,25-,26-/m0/s1
• InChI Key: FEKJPSVICBQDCI-ZTHBIPJTSA-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: 5.70
• 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	+	0.9968	99.68%
Caco-2	+	0.5942	59.42%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8106	81.06%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9549	95.49%
P-glycoprotein inhibitior	-	0.4910	49.10%
P-glycoprotein substrate	-	0.7011	70.11%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.5521	55.21%
CYP2C9 inhibition	-	0.5496	54.96%
CYP2C19 inhibition	-	0.6104	61.04%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6276	62.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8756	87.56%
Carcinogenicity (trinary)	Non-required	0.4739	47.39%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9166	91.66%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	+	0.4886	48.86%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5222	52.22%
Acute Oral Toxicity (c)	III	0.5371	53.71%
Estrogen receptor binding	+	0.6544	65.44%
Androgen receptor binding	+	0.7001	70.01%
Thyroid receptor binding	+	0.5690	56.90%
Glucocorticoid receptor binding	+	0.7026	70.26%
Aromatase binding	+	0.6362	63.62%
PPAR gamma	+	0.5455	54.55%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.00%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.66%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.46%	99.23%
CHEMBL5028	O14672	ADAM10	83.98%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.97%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.17%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16067358
• LOTUS: LTS0036551
• wikiData: Q104994002