[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] hydrogen sulfate

Details

• Internal ID: fcec2e03-4002-4358-afa3-1356384f9e9d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(1S,2S,4S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] hydrogen sulfate
• InChI: InChI=1S/C39H62O16S/c1-17(16-50-36-34(45)33(44)31(42)27(15-40)53-36)6-9-25-18(2)29-26(52-25)14-24-22-8-7-20-12-21(55-56(47,48)49)13-28(39(20,5)23(22)10-11-38(24,29)4)54-37-35(46)32(43)30(41)19(3)51-37/h7,17,19,21-24,26-37,40-46H,6,8-16H2,1-5H3,(H,47,48,49)/t17?,19-,21-,22-,23+,24+,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+/m1/s1
• InChI Key: UOVPNRYUBZGFNE-GQOTVEFXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₆S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.37585706 g/mol
• Topological Polar Surface Area (TPSA): 260.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7930	79.30%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4999	49.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.9384	93.84%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.7075	70.75%
CYP3A4 substrate	+	0.7511	75.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.7251	72.51%
CYP2D6 inhibition	-	0.8725	87.25%
CYP1A2 inhibition	-	0.7436	74.36%
CYP2C8 inhibition	+	0.7372	73.72%
CYP inhibitory promiscuity	-	0.8484	84.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5293	52.93%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9157	91.57%
Skin irritation	-	0.7446	74.46%
Skin corrosion	-	0.9106	91.06%
Ames mutagenesis	-	0.7760	77.60%
Human Ether-a-go-go-Related Gene inhibition	+	0.8268	82.68%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9482	94.82%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.8466	84.66%
Androgen receptor binding	+	0.7372	73.72%
Thyroid receptor binding	-	0.5981	59.81%
Glucocorticoid receptor binding	+	0.6200	62.00%
Aromatase binding	+	0.6393	63.93%
PPAR gamma	+	0.7535	75.35%
Honey bee toxicity	-	0.6061	60.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	97.53%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.86%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.85%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.66%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.55%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.19%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.75%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.80%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.83%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.13%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.69%	94.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.61%	85.31%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.17%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.52%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.02%	95.83%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.01%	98.46%
CHEMBL5255	O00206	Toll-like receptor 4	84.72%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.59%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.51%	91.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.17%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.05%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.87%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.64%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.33%	86.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.48%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.92%	92.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.84%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.79%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.15%	97.33%
CHEMBL4581	P52732	Kinesin-like protein 1	80.11%	93.18%

Plants that contains it

• Nolina microcarpa

Cross-Links

• PubChem: 101622099
• LOTUS: LTS0197210
• wikiData: Q105276598