(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a3d5ef9c-b998-4af2-acd3-1e11d9bbb156
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C61H102O33/c1-21(18-82-53-46(78)42(74)39(71)32(14-62)86-53)7-10-61(81)22(2)36-31(94-61)12-26-24-6-5-23-11-30(27(66)13-60(23,4)25(24)8-9-59(26,36)3)85-56-47(79)43(75)49(35(17-65)89-56)90-58-52(51(41(73)34(16-64)88-58)92-55-45(77)38(70)29(68)20-84-55)93-57-48(80)50(40(72)33(15-63)87-57)91-54-44(76)37(69)28(67)19-83-54/h21-58,62-81H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61-/m1/s1
• InChI Key: NSZHWQBEXCKKNP-RLDBXBKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₂O₃₃
• Molecular Weight: 1363.40 g/mol
• Exact Mass: 1362.6303357 g/mol
• Topological Polar Surface Area (TPSA): 525.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -8.06
• H-Bond Acceptor: 33
• H-Bond Donor: 20
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8737	87.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.8116	81.16%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.6251	62.51%
CYP3A4 substrate	+	0.7575	75.75%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8288	82.88%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.7167	71.67%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8072	80.72%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8783	87.83%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9611	96.11%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8626	86.26%
Androgen receptor binding	+	0.6986	69.86%
Thyroid receptor binding	+	0.5544	55.44%
Glucocorticoid receptor binding	+	0.6638	66.38%
Aromatase binding	+	0.6610	66.10%
PPAR gamma	+	0.7948	79.48%
Honey bee toxicity	-	0.5684	56.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.49%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.90%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	95.76%	95.93%
CHEMBL204	P00734	Thrombin	94.83%	96.01%
CHEMBL4302	P08183	P-glycoprotein 1	94.72%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.82%	96.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.48%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	91.85%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL233	P35372	Mu opioid receptor	90.51%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	90.15%	98.10%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.42%	95.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.99%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.82%	97.86%
CHEMBL221	P23219	Cyclooxygenase-1	88.81%	90.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.50%	98.05%
CHEMBL220	P22303	Acetylcholinesterase	88.48%	94.45%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.33%	92.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.85%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.52%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.21%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.74%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.51%	91.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.53%	92.88%
CHEMBL206	P03372	Estrogen receptor alpha	85.31%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.72%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.35%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.31%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.24%	92.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	84.15%	87.38%
CHEMBL2996	Q05655	Protein kinase C delta	83.67%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.56%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.56%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.35%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.68%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.54%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.14%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.86%	91.24%
CHEMBL259	P32245	Melanocortin receptor 4	81.75%	95.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.39%	95.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.02%	95.17%

Plants that contains it

• Yucca gloriosa

Cross-Links

• PubChem: 162977906
• LOTUS: LTS0118698
• wikiData: Q105185315