16-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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-10-one

Details

• Internal ID: f6537006-14df-4025-b162-5161836fb96c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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-10-one
• InChI: InChI=1S/C62H102O32/c1-22(19-82-54-47(78)44(75)41(72)33(16-63)87-54)9-12-62(81-6)23(2)37-32(94-62)14-29-27-8-7-25-13-26(10-11-60(25,4)28(27)15-36(68)61(29,37)5)86-58-52(92-57-48(79)43(74)38(69)24(3)85-57)49(80)50(35(18-65)89-58)90-59-53(93-56-46(77)40(71)31(67)21-84-56)51(42(73)34(17-64)88-59)91-55-45(76)39(70)30(66)20-83-55/h22-35,37-59,63-67,69-80H,7-21H2,1-6H3
• InChI Key: LOXXUPHBHNNNKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₂O₃₂
• Molecular Weight: 1359.50 g/mol
• Exact Mass: 1358.6354211 g/mol
• Topological Polar Surface Area (TPSA): 490.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -6.17
• H-Bond Acceptor: 32
• 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	+	0.5487	54.87%
Caco-2	-	0.8751	87.51%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6988	69.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8355	83.55%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.7221	72.21%
CYP3A4 substrate	+	0.7533	75.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.9172	91.72%
CYP2C19 inhibition	-	0.9094	90.94%
CYP2D6 inhibition	-	0.9567	95.67%
CYP1A2 inhibition	-	0.9299	92.99%
CYP2C8 inhibition	+	0.7124	71.24%
CYP inhibitory promiscuity	-	0.9728	97.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.6564	65.64%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.7778	77.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7861	78.61%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7852	78.52%
skin sensitisation	-	0.9361	93.61%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8961	89.61%
Acute Oral Toxicity (c)	I	0.6342	63.42%
Estrogen receptor binding	+	0.8411	84.11%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.5910	59.10%
Glucocorticoid receptor binding	+	0.7522	75.22%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.8179	81.79%
Honey bee toxicity	-	0.5785	57.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6978	69.78%

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	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.73%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.96%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	92.55%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.62%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	88.37%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.65%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.18%	93.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.15%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.28%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	84.79%	98.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.11%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.37%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.98%	92.88%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.74%	96.21%
CHEMBL204	P00734	Thrombin	82.48%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.45%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.16%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	81.80%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.48%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	80.46%	92.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.20%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.01%	95.89%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 75299267
• LOTUS: LTS0093253
• wikiData: Q105154980