2-[4-[16-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 250f9285-0445-4554-b17f-a940110f09b2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
• InChI: InChI=1S/C57H94O28/c1-22(20-75-50-43(70)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-54-49(84-52-44(71)41(68)38(65)32(17-59)79-52)45(72)47(34(19-61)81-54)82-53-46(73)48(39(66)33(18-60)80-53)83-51-42(69)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3
• InChI Key: URCWFQRAQPFOTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₄O₂₈
• Molecular Weight: 1227.30 g/mol
• Exact Mass: 1226.59316234 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -4.92
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8796	87.96%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9424	94.24%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7175	71.75%
CYP3A4 substrate	+	0.7563	75.63%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.9105	91.05%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	+	0.7701	77.01%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.8778	87.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8505	85.05%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8908	89.08%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9418	94.18%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8566	85.66%
Androgen receptor binding	+	0.7338	73.38%
Thyroid receptor binding	+	0.5705	57.05%
Glucocorticoid receptor binding	+	0.7155	71.55%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.8087	80.87%
Honey bee toxicity	-	0.5996	59.96%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8517	85.17%

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	99.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.91%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.40%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.43%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.01%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.11%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.86%	96.61%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.48%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.10%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.14%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.17%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.18%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	84.70%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	84.60%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	83.38%	98.10%
CHEMBL1871	P10275	Androgen Receptor	83.31%	96.43%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.87%	87.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.82%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.48%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.31%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	81.87%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.47%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Solanum lyratum

Cross-Links

• PubChem: 163012978
• LOTUS: LTS0191694
• wikiData: Q105277669