2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid

Details

• Internal ID: 62d340ca-4544-4419-a341-c976d896e685
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: 2-[4-[(4S,5S,8S,9R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.04,9]tetradec-1-ene-5-carbonyl]oxyphenyl]ethanesulfonic acid
• InChI: InChI=1S/C28H40O6S/c1-26(15-16-29)18-21-6-9-23-24(19-26)27(2,12-10-21)13-14-28(23,3)25(30)34-22-7-4-20(5-8-22)11-17-35(31,32)33/h4-8,23-24,29H,9-19H2,1-3H3,(H,31,32,33)/t23-,24+,26-,27-,28-/m0/s1
• InChI Key: AGDJVWIKQKSRIG-JOMDOPAKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.25456017 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.6960	69.60%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5272	52.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8048	80.48%
BSEP inhibitior	+	0.9773	97.73%
P-glycoprotein inhibitior	+	0.7338	73.38%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6960	69.60%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	-	0.7835	78.35%
CYP2C9 inhibition	-	0.7704	77.04%
CYP2C19 inhibition	-	0.7191	71.91%
CYP2D6 inhibition	-	0.8537	85.37%
CYP1A2 inhibition	-	0.7555	75.55%
CYP2C8 inhibition	+	0.7053	70.53%
CYP inhibitory promiscuity	-	0.7711	77.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6235	62.35%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9442	94.42%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8252	82.52%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8039	80.39%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6438	64.38%
Acute Oral Toxicity (c)	III	0.6494	64.94%
Estrogen receptor binding	+	0.8516	85.16%
Androgen receptor binding	+	0.7340	73.40%
Thyroid receptor binding	+	0.5667	56.67%
Glucocorticoid receptor binding	+	0.7981	79.81%
Aromatase binding	+	0.6948	69.48%
PPAR gamma	-	0.6233	62.33%
Honey bee toxicity	-	0.6925	69.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6461	64.61%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.79%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.50%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.74%	85.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.96%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.74%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.98%	95.93%
CHEMBL205	P00918	Carbonic anhydrase II	88.20%	98.44%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.23%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.45%	91.24%
CHEMBL255	P29275	Adenosine A2b receptor	86.10%	98.59%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.66%	86.92%
CHEMBL3594	Q16790	Carbonic anhydrase IX	85.58%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.16%	95.89%
CHEMBL2039	P27338	Monoamine oxidase B	83.22%	92.51%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.70%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.60%	95.83%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.45%	94.00%

Plants that contains it

• Pelargonium reniforme

Cross-Links

• PubChem: 163103353
• LOTUS: LTS0232176
• wikiData: Q104911712