(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9be5ab02-461f-451b-8926-36da7bc95f6f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C56H90O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-52)81-51-42(70)39(67)36(64)30(14-57)76-51/h21-53,57-72H,1,5-19H2,2-4H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,53-,54-,55-,56+/m0/s1
• InChI Key: HNIVPDXSMCQXPQ-FFNPAMDPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₈
• Molecular Weight: 1211.30 g/mol
• Exact Mass: 1210.56186221 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -5.56
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6654	66.54%
Caco-2	-	0.8734	87.34%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6422	64.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9071	90.71%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.5124	51.24%
CYP3A4 substrate	+	0.7531	75.31%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9082	90.82%
CYP2C9 inhibition	-	0.9013	90.13%
CYP2C19 inhibition	-	0.8950	89.50%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	+	0.7339	73.39%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9025	90.25%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.7678	76.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8612	86.12%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9084	90.84%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9635	96.35%
Acute Oral Toxicity (c)	I	0.7360	73.60%
Estrogen receptor binding	+	0.8525	85.25%
Androgen receptor binding	+	0.7228	72.28%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	+	0.6193	61.93%
Aromatase binding	+	0.6633	66.33%
PPAR gamma	+	0.7826	78.26%
Honey bee toxicity	-	0.5856	58.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9517	95.17%

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	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.80%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.94%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.67%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	92.20%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.27%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.43%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	86.50%	95.38%
CHEMBL233	P35372	Mu opioid receptor	86.16%	97.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.93%	97.86%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.21%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.17%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.68%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	84.21%	93.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.65%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.23%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.16%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.95%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.83%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	80.50%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	80.24%	92.50%

Plants that contains it

• Triteleia hyacinthina

Cross-Links

• PubChem: 162998520
• LOTUS: LTS0268147
• wikiData: Q105030888