16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-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: 26df1a37-93cb-422b-b69d-29a1a38a960f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-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/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)29(14-57)78-49)7-10-56(74)21(2)34-28(85-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)77-51-45(73)41(69)46(32(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)30(15-58)79-52)47(38(66)31(16-59)80-53)83-50-42(70)35(63)27(61)19-76-50/h20-32,34-53,57-61,63-74H,5-19H2,1-4H3
• InChI Key: BHLUWQFMLVBJAR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₉
• Molecular Weight: 1229.30 g/mol
• Exact Mass: 1228.57242689 g/mol
• Topological Polar Surface Area (TPSA): 463.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -6.31
• H-Bond Acceptor: 29
• H-Bond Donor: 17
• Rotatable Bonds: 18

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	-	0.8767	87.67%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7614	76.14%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.7015	70.15%
CYP3A4 substrate	+	0.7515	75.15%
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	+	0.6537	65.37%
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	-	0.9010	90.10%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7687	76.87%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8033	80.33%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8832	88.32%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8417	84.17%
Androgen receptor binding	+	0.7167	71.67%
Thyroid receptor binding	+	0.5482	54.82%
Glucocorticoid receptor binding	+	0.7130	71.30%
Aromatase binding	+	0.6633	66.33%
PPAR gamma	+	0.7967	79.67%
Honey bee toxicity	-	0.5847	58.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	95.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.15%	94.75%
CHEMBL4302	P08183	P-glycoprotein 1	92.68%	92.98%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.32%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	90.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.23%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.92%	93.18%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.85%	91.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.85%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.49%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	86.48%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.03%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	84.33%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	84.20%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.32%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.65%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.45%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.07%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.70%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.61%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.00%	96.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.69%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.51%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.14%	96.90%
CHEMBL237	P41145	Kappa opioid receptor	80.12%	98.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73102088
• LOTUS: LTS0124533
• wikiData: Q104936044