16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-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: 4816ea76-b0d1-4b22-b9b7-dfc71230f475
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-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/C61H100O33/c1-21(18-82-53-46(78)42(74)39(71)31(14-62)86-53)7-10-61(81)22(2)36-30(94-61)12-27-25-6-5-23-11-24(8-9-59(23,3)26(25)13-35(68)60(27,36)4)85-56-47(79)43(75)49(34(17-65)89-56)90-58-52(51(41(73)33(16-64)88-58)92-55-45(77)38(70)29(67)20-84-55)93-57-48(80)50(40(72)32(15-63)87-57)91-54-44(76)37(69)28(66)19-83-54/h21-34,36-58,62-67,69-81H,5-20H2,1-4H3
• InChI Key: IKHQZZXKLQHTRB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₀O₃₃
• Molecular Weight: 1361.40 g/mol
• Exact Mass: 1360.6146856 g/mol
• Topological Polar Surface Area (TPSA): 521.00 Ų
• XlogP: -6.10
• Atomic LogP (AlogP): -7.85
• H-Bond Acceptor: 33
• H-Bond Donor: 19
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8731	87.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8002	80.02%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.7157	71.57%
CYP3A4 substrate	+	0.7519	75.19%
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	+	0.6733	67.33%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8998	89.98%
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	+	0.8015	80.15%
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	-	0.8985	89.85%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8478	84.78%
Androgen receptor binding	+	0.7199	71.99%
Thyroid receptor binding	+	0.5799	57.99%
Glucocorticoid receptor binding	+	0.7269	72.69%
Aromatase binding	+	0.6697	66.97%
PPAR gamma	+	0.8099	80.99%
Honey bee toxicity	-	0.5901	59.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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	98.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	93.15%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.32%	97.29%
CHEMBL4302	P08183	P-glycoprotein 1	91.81%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.23%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.92%	93.18%
CHEMBL220	P22303	Acetylcholinesterase	88.87%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.80%	91.24%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.85%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.49%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	86.39%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.32%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.86%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.33%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.98%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.80%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	82.68%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.51%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.37%	92.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.25%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.18%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.70%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.61%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.41%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.14%	96.90%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.00%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72960654
• LOTUS: LTS0242185
• wikiData: Q105114625