2-[[4-Hydroxy-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 2dbeb31d-ee9e-484c-b21b-3e82fda1f969
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[4-hydroxy-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C58H98O29/c1-22(20-77-51-44(71)40(67)36(63)30(16-59)80-51)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-55-50(86-54-47(74)43(70)39(66)33(19-62)83-54)48(75)49(85-53-46(73)42(69)38(65)32(18-61)82-53)34(84-55)21-78-52-45(72)41(68)37(64)31(17-60)81-52/h22-55,59-75H,6-21H2,1-5H3
• InChI Key: DLGSQLHEUYGBDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₈O₂₉
• Molecular Weight: 1259.40 g/mol
• Exact Mass: 1258.61937708 g/mol
• Topological Polar Surface Area (TPSA): 455.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -5.48
• H-Bond Acceptor: 29
• H-Bond Donor: 17
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6138	61.38%
Caco-2	-	0.8758	87.58%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8300	83.00%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.5614	56.14%
CYP3A4 substrate	+	0.7498	74.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9122	91.22%
CYP2C8 inhibition	+	0.6470	64.70%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.8478	84.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8158	81.58%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8760	87.60%
skin sensitisation	-	0.9403	94.03%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8222	82.22%
Acute Oral Toxicity (c)	I	0.6897	68.97%
Estrogen receptor binding	+	0.8419	84.19%
Androgen receptor binding	+	0.7015	70.15%
Thyroid receptor binding	+	0.5464	54.64%
Glucocorticoid receptor binding	+	0.6881	68.81%
Aromatase binding	+	0.6740	67.40%
PPAR gamma	+	0.7753	77.53%
Honey bee toxicity	-	0.5736	57.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6995	69.95%

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	98.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.22%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.03%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	94.65%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.35%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.80%	96.61%
CHEMBL233	P35372	Mu opioid receptor	92.57%	97.93%
CHEMBL4581	P52732	Kinesin-like protein 1	92.40%	93.18%
CHEMBL226	P30542	Adenosine A1 receptor	92.20%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.10%	96.21%
CHEMBL1871	P10275	Androgen Receptor	91.35%	96.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.77%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.73%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.67%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.24%	92.86%
CHEMBL204	P00734	Thrombin	88.19%	96.01%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.98%	95.36%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.39%	92.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.29%	95.58%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.48%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	85.43%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.00%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.96%	97.29%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.92%	98.46%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.67%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.47%	92.94%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.92%	97.86%
CHEMBL4302	P08183	P-glycoprotein 1	82.87%	92.98%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.63%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.81%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.76%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.17%	96.77%

Plants that contains it

• Smilax aristolochiifolia

Cross-Links

• PubChem: 73037705
• LOTUS: LTS0003890
• wikiData: Q104984273