[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2R,5R)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: 21daf8f9-ed89-43a3-b991-adea788df2ae
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2R,5R)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19-,20-,21-,22+,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1
• InChI Key: JJOMVGVJXRBILN-YZQIZPTFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₂S
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.33359833 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8194	81.94%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4750	47.50%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4698	46.98%
P-glycoprotein inhibitior	+	0.6995	69.95%
P-glycoprotein substrate	+	0.5553	55.53%
CYP3A4 substrate	+	0.7279	72.79%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8818	88.18%
CYP2C9 inhibition	-	0.7962	79.62%
CYP2C19 inhibition	-	0.7406	74.06%
CYP2D6 inhibition	-	0.8847	88.47%
CYP1A2 inhibition	-	0.7484	74.84%
CYP2C8 inhibition	+	0.5413	54.13%
CYP inhibitory promiscuity	-	0.9409	94.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.9205	92.05%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.8894	88.94%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6573	65.73%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8956	89.56%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.7228	72.28%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	-	0.5815	58.15%
Glucocorticoid receptor binding	+	0.6442	64.42%
Aromatase binding	+	0.5847	58.47%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	-	0.6077	60.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.51%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	99.11%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	96.87%	95.93%
CHEMBL204	P00734	Thrombin	95.42%	96.01%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.04%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	92.97%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.83%	96.38%
CHEMBL4302	P08183	P-glycoprotein 1	92.24%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.10%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.60%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.48%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.07%	82.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.92%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.75%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	87.49%	83.82%
CHEMBL4444	P04070	Vitamin K-dependent protein C	87.41%	93.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.30%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	86.96%	94.75%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.67%	97.31%
CHEMBL340	P08684	Cytochrome P450 3A4	86.29%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.22%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.95%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.60%	99.18%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.60%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.55%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.25%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.29%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.31%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.43%	95.83%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.40%	82.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.02%	89.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.94%	91.07%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.90%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.29%	93.56%

Plants that contains it

• Euphorbia kansui

Cross-Links

• PubChem: 21594003
• LOTUS: LTS0154925
• wikiData: Q105130524