(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-hydroxy-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: b0d5005a-ee50-45eb-b2ca-f7636cdbb560
• 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,6S,7S,8R,9S,12S,13S,16S,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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-hydroxy-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(CCC(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(C(O2)CO)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(CC[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]([C@H](O2)CO)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/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)51(40(72)33(17-65)88-58)92-57-47(79)43(75)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3/t22-,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+,62+/m1/s1
• InChI Key: JQPXHZSJQFUIOM-MXJZRGPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₄O₃₃
• Molecular Weight: 1377.50 g/mol
• Exact Mass: 1376.6459858 g/mol
• Topological Polar Surface Area (TPSA): 525.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -7.67
• H-Bond Acceptor: 33
• H-Bond Donor: 20
• Rotatable Bonds: 21

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	-	0.8716	87.16%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.7962	79.62%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.6574	65.74%
CYP3A4 substrate	+	0.7558	75.58%
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	+	0.6898	68.98%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8296	82.96%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9158	91.58%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9558	95.58%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8550	85.50%
Androgen receptor binding	+	0.6721	67.21%
Thyroid receptor binding	+	0.5502	55.02%
Glucocorticoid receptor binding	+	0.6506	65.06%
Aromatase binding	+	0.6494	64.94%
PPAR gamma	+	0.7865	78.65%
Honey bee toxicity	-	0.5758	57.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	98.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.41%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.51%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.39%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	94.20%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.11%	97.29%
CHEMBL233	P35372	Mu opioid receptor	93.14%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	92.39%	98.10%
CHEMBL4302	P08183	P-glycoprotein 1	92.14%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.65%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.63%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	90.43%	97.64%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.80%	95.36%
CHEMBL4581	P52732	Kinesin-like protein 1	89.48%	93.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.34%	95.58%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.34%	98.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.33%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.05%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.01%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	86.80%	97.79%
CHEMBL204	P00734	Thrombin	86.44%	96.01%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.02%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.57%	95.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.94%	92.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.88%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.49%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.40%	96.47%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	84.37%	87.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.11%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.04%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.18%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.06%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.74%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.68%	91.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.55%	97.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.29%	98.46%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.61%	80.33%
CHEMBL220	P22303	Acetylcholinesterase	81.55%	94.45%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.29%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.19%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.53%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.38%	92.32%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.17%	95.71%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 162954483
• LOTUS: LTS0019776
• wikiData: Q105133592