(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 777b5d6d-acca-49bb-a79a-11d3a37913b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9
• 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)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]19CCC(=C)CO9
• InChI: InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h20-42,46-54H,1,6-18H2,2-5H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChI Key: GTHFQEMYVCDXKR-CSZPLYFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6182	61.82%
Caco-2	-	0.8863	88.63%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6947	69.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.8981	89.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6966	69.66%
P-glycoprotein inhibitior	+	0.7277	72.77%
P-glycoprotein substrate	-	0.5863	58.63%
CYP3A4 substrate	+	0.7435	74.35%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9329	93.29%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.8803	88.03%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8735	87.35%
CYP2C8 inhibition	+	0.6613	66.13%
CYP inhibitory promiscuity	-	0.8786	87.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.5569	55.69%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.7732	77.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.8004	80.04%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9121	91.21%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9086	90.86%
Acute Oral Toxicity (c)	I	0.6010	60.10%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.6762	67.62%
Thyroid receptor binding	-	0.6001	60.01%
Glucocorticoid receptor binding	+	0.5557	55.57%
Aromatase binding	+	0.7001	70.01%
PPAR gamma	+	0.7158	71.58%
Honey bee toxicity	-	0.5758	57.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.18%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	94.12%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL233	P35372	Mu opioid receptor	90.32%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.81%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.58%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.28%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	88.00%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.61%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.73%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.10%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.26%	89.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.04%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.94%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.19%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.57%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.09%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.61%	91.65%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.35%	92.86%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%

Plants that contains it

• Asparagus racemosus

Cross-Links

• PubChem: 158359495
• LOTUS: LTS0018786
• wikiData: Q105018681