[17-(5-Ethyl-6-methylhept-6-en-2-yl)-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate

Details

• Internal ID: 9366fa4f-f4f5-42e4-a512-b019b8843016
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [17-(5-ethyl-6-methylhept-6-en-2-yl)-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate
• InChI: InChI=1S/C29H50O8S/c1-6-19(17(2)3)8-7-18(4)29(33)14-24(32)26-21-10-9-20-13-23(31)25(37-38(34,35)36)15-27(20,5)22(21)11-12-28(26,29)16-30/h18-26,30-33H,2,6-16H2,1,3-5H3,(H,34,35,36)
• InChI Key: NNTBGNQQDSXYRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₀O₈S
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.32263972 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9640	96.40%
Caco-2	-	0.7917	79.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5305	53.05%
OATP2B1 inhibitior	-	0.5673	56.73%
OATP1B1 inhibitior	+	0.8422	84.22%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8343	83.43%
BSEP inhibitior	+	0.6348	63.48%
P-glycoprotein inhibitior	-	0.4480	44.80%
P-glycoprotein substrate	+	0.6709	67.09%
CYP3A4 substrate	+	0.7283	72.83%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.8806	88.06%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	-	0.7748	77.48%
CYP2C8 inhibition	+	0.4782	47.82%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.7381	73.81%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.7456	74.56%
Human Ether-a-go-go-Related Gene inhibition	+	0.6615	66.15%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5673	56.73%
skin sensitisation	-	0.8427	84.27%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8903	89.03%
Acute Oral Toxicity (c)	III	0.6045	60.45%
Estrogen receptor binding	+	0.7079	70.79%
Androgen receptor binding	+	0.7618	76.18%
Thyroid receptor binding	-	0.5234	52.34%
Glucocorticoid receptor binding	+	0.6053	60.53%
Aromatase binding	+	0.6444	64.44%
PPAR gamma	+	0.5190	51.90%
Honey bee toxicity	-	0.5558	55.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	99.02%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.04%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL204	P00734	Thrombin	95.57%	96.01%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.09%	92.86%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	93.86%	99.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.81%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.36%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.08%	95.93%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.33%	94.66%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.04%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.75%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.70%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.90%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.53%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.38%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	87.90%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.80%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.67%	98.05%
CHEMBL220	P22303	Acetylcholinesterase	86.88%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.57%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.09%	82.69%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.86%	88.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.47%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.35%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.23%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.39%	96.90%
CHEMBL4581	P52732	Kinesin-like protein 1	83.77%	93.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.72%	97.29%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.64%	92.68%
CHEMBL233	P35372	Mu opioid receptor	83.30%	97.93%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.14%	92.78%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.20%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.08%	97.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.68%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.39%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.35%	94.33%
CHEMBL1871	P10275	Androgen Receptor	81.30%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	80.33%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.10%	95.83%
CHEMBL2581	P07339	Cathepsin D	80.04%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162964900
• LOTUS: LTS0134480
• wikiData: Q105182302