6-Hydroxy-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]icosan-10-one

Details

• Internal ID: a3233d8c-e2e2-4b27-ac81-389f659112ed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 6-hydroxy-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]icosan-10-one
• SMILES (Canonical): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• InChI: InChI=1S/C51H84O24/c1-19(18-67-45-39(62)37(60)34(57)28(15-52)70-45)8-11-51(66)20(2)32-27(75-51)13-26-24-7-6-22-12-23(9-10-49(22,4)25(24)14-31(55)50(26,32)5)69-48-44(74-46-40(63)36(59)33(56)21(3)68-46)42(65)43(30(17-54)72-48)73-47-41(64)38(61)35(58)29(16-53)71-47/h19-30,32-48,52-54,56-66H,6-18H2,1-5H3
• InChI Key: BFKBMFQNVNJEMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₄
• Molecular Weight: 1081.20 g/mol
• Exact Mass: 1080.53525354 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.75
• H-Bond Acceptor: 24
• H-Bond Donor: 14
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8858	88.58%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6552	65.52%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.6398	63.98%
CYP3A4 substrate	+	0.7440	74.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	+	0.6042	60.42%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.8378	83.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7847	78.47%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7718	77.18%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7832	78.32%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8575	85.75%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	+	0.5290	52.90%
Glucocorticoid receptor binding	+	0.7097	70.97%
Aromatase binding	+	0.6927	69.27%
PPAR gamma	+	0.7829	78.29%
Honey bee toxicity	-	0.5874	58.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8173	81.73%

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	98.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.45%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.01%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.43%	97.29%
CHEMBL220	P22303	Acetylcholinesterase	89.16%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.31%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.16%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.13%	93.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.00%	93.56%
CHEMBL4302	P08183	P-glycoprotein 1	85.82%	92.98%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.34%	98.46%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.15%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.08%	94.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.68%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	83.41%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.16%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.27%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.83%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.50%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.33%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.61%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.26%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.24%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.22%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	80.09%	98.10%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162898596
• LOTUS: LTS0026392
• wikiData: Q104934306