2-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[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]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: b6d325d3-99c8-46b9-b794-f12ebc93f799
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[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]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C58H96O28/c1-22(21-76-51-43(70)41(68)37(64)31(17-59)79-51)9-14-58(75-6)23(2)35-30(86-58)16-29-27-8-7-25-15-26(10-12-56(25,4)28(27)11-13-57(29,35)5)78-55-50(85-52-44(71)40(67)36(63)24(3)77-52)46(73)48(34(20-62)82-55)83-54-47(74)49(39(66)33(19-61)81-54)84-53-45(72)42(69)38(65)32(18-60)80-53/h7,22-24,26-55,59-74H,8-21H2,1-6H3
• InChI Key: XOWJJLXQZQKLIS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₆O₂₈
• Molecular Weight: 1241.40 g/mol
• Exact Mass: 1240.60881240 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -4.53
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7087	70.87%
Caco-2	-	0.8808	88.08%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8701	87.01%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9322	93.22%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.6883	68.83%
CYP3A4 substrate	+	0.7509	75.09%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8921	89.21%
CYP2C8 inhibition	+	0.7611	76.11%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8383	83.83%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9188	91.88%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8552	85.52%
Androgen receptor binding	+	0.7297	72.97%
Thyroid receptor binding	+	0.5830	58.30%
Glucocorticoid receptor binding	+	0.7268	72.68%
Aromatase binding	+	0.6886	68.86%
PPAR gamma	+	0.8157	81.57%
Honey bee toxicity	-	0.5988	59.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8970	89.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.72%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.98%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.59%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.45%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.19%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.20%	96.61%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.06%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	84.63%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.11%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.99%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.00%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	82.66%	95.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.78%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.55%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.46%	94.00%
CHEMBL1871	P10275	Androgen Receptor	81.27%	96.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.22%	98.05%
CHEMBL4581	P52732	Kinesin-like protein 1	80.69%	93.18%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.31%	87.38%

Plants that contains it

• Dioscorea sinoparviflora

Cross-Links

• PubChem: 162934877
• LOTUS: LTS0171351
• wikiData: Q105337972