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

Details

• Internal ID: 92bf1554-e4b4-4e96-9e4c-470dae0e5887
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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]icos-6-en-10-one
• InChI: InChI=1S/C51H82O23/c1-19(18-66-46-40(62)38(60)35(57)29(15-52)70-46)6-9-27-20(2)33-28(69-27)13-26-24-8-7-22-12-23(10-11-50(22,4)25(24)14-32(55)51(26,33)5)68-49-45(74-47-41(63)37(59)34(56)21(3)67-47)43(65)44(31(17-54)72-49)73-48-42(64)39(61)36(58)30(16-53)71-48/h19,21-26,28-31,33-49,52-54,56-65H,6-18H2,1-5H3
• InChI Key: WXJJCZWAMLVDTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₃
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.52468886 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.80
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7335	73.35%
Caco-2	-	0.8795	87.95%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8199	81.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.8838	88.38%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7786	77.86%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	+	0.6648	66.48%
CYP3A4 substrate	+	0.7437	74.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.9172	91.72%
CYP2C19 inhibition	-	0.9146	91.46%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8886	88.86%
CYP2C8 inhibition	+	0.6258	62.58%
CYP inhibitory promiscuity	-	0.8977	89.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9038	90.38%
Skin irritation	-	0.5313	53.13%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.8138	81.38%
Human Ether-a-go-go-Related Gene inhibition	+	0.7943	79.43%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9237	92.37%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9089	90.89%
Acute Oral Toxicity (c)	I	0.6061	60.61%
Estrogen receptor binding	+	0.8452	84.52%
Androgen receptor binding	+	0.7551	75.51%
Thyroid receptor binding	+	0.5433	54.33%
Glucocorticoid receptor binding	+	0.7032	70.32%
Aromatase binding	+	0.6772	67.72%
PPAR gamma	+	0.7728	77.28%
Honey bee toxicity	-	0.5800	58.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9560	95.60%

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	96.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.05%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.96%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.29%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	87.11%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.43%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.28%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	85.81%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL237	P41145	Kappa opioid receptor	85.29%	98.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.63%	90.71%
CHEMBL325	Q13547	Histone deacetylase 1	84.55%	95.92%
CHEMBL220	P22303	Acetylcholinesterase	84.12%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	83.98%	97.79%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.65%	91.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.60%	89.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL2581	P07339	Cathepsin D	83.48%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.29%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.99%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.42%	97.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.28%	98.46%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.93%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.50%	90.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.34%	97.29%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.31%	96.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.03%	85.00%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162854299
• LOTUS: LTS0031702
• wikiData: Q105314683