2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: a38a9380-7c21-44f8-a1c1-4f2cc4c6c41d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C51H85NO21/c1-20-8-13-51(52-16-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-47-44(72-45-39(62)36(59)33(56)22(3)65-45)41(64)42(31(19-55)69-47)70-48-43(38(61)35(58)30(18-54)68-48)71-46-40(63)37(60)34(57)29(17-53)67-46/h20-48,52-64H,6-19H2,1-5H3
• InChI Key: RWXGWFGQHUFQLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₅NO₂₁
• Molecular Weight: 1048.20 g/mol
• Exact Mass: 1047.56140872 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -2.31
• H-Bond Acceptor: 22
• H-Bond Donor: 13
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5898	58.98%
Caco-2	-	0.8789	87.89%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4445	44.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7045	70.45%
P-glycoprotein inhibitior	+	0.7344	73.44%
P-glycoprotein substrate	-	0.5841	58.41%
CYP3A4 substrate	+	0.7413	74.13%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9579	95.79%
CYP2C9 inhibition	-	0.9328	93.28%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.9356	93.56%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	-	0.8908	89.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5924	59.24%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.7295	72.95%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.7932	79.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7958	79.58%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.8782	87.82%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8721	87.21%
Acute Oral Toxicity (c)	III	0.5270	52.70%
Estrogen receptor binding	+	0.8530	85.30%
Androgen receptor binding	+	0.5665	56.65%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6064	60.64%
Aromatase binding	+	0.6718	67.18%
PPAR gamma	+	0.7699	76.99%
Honey bee toxicity	-	0.5845	58.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5848	58.48%

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	98.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.71%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.93%	97.31%
CHEMBL233	P35372	Mu opioid receptor	94.17%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.19%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.93%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.89%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	92.71%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.33%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.23%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.96%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.79%	97.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.73%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.66%	95.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	87.38%	96.67%
CHEMBL226	P30542	Adenosine A1 receptor	87.05%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.60%	92.86%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.57%	96.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.42%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.20%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.57%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.48%	98.05%
CHEMBL4581	P52732	Kinesin-like protein 1	81.91%	93.18%
CHEMBL206	P03372	Estrogen receptor alpha	81.67%	97.64%
CHEMBL204	P00734	Thrombin	81.49%	96.01%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.15%	91.24%

Plants that contains it

• Solanum suaveolens

Cross-Links

• PubChem: 163035602
• LOTUS: LTS0209825
• wikiData: Q105246820