2-(Hydroxymethyl)-6-[5',7,9,13-tetramethyl-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 2e2a4602-ebe9-413a-bdb1-f0262636d20a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(hydroxymethyl)-6-[5',7,9,13-tetramethyl-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C39H64O14/c1-17-7-12-39(48-16-17)18(2)27-24(53-39)13-22-19-5-6-21-34(52-36-33(47)31(45)29(43)26(15-41)51-36)23(9-11-37(21,3)20(19)8-10-38(22,27)4)49-35-32(46)30(44)28(42)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: XWXODMQVKYJUAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8755	87.55%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7635	76.35%
P-glycoprotein inhibitior	+	0.7000	70.00%
P-glycoprotein substrate	-	0.8014	80.14%
CYP3A4 substrate	+	0.7381	73.81%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.5760	57.60%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.8124	81.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7463	74.63%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7082	70.82%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.7142	71.42%
Androgen receptor binding	+	0.6814	68.14%
Thyroid receptor binding	-	0.6142	61.42%
Glucocorticoid receptor binding	-	0.5882	58.82%
Aromatase binding	+	0.6383	63.83%
PPAR gamma	+	0.6348	63.48%
Honey bee toxicity	-	0.4754	47.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	97.48%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.09%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.14%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	93.73%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.11%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.36%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	90.14%	98.10%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.65%	97.28%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.00%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.92%	97.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.23%	97.25%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.03%	97.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.98%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.52%	92.50%
CHEMBL233	P35372	Mu opioid receptor	85.15%	97.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.85%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.85%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	84.21%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.14%	97.53%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.91%	92.86%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.63%	92.32%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.21%	86.92%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.18%	92.78%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.63%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.26%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL249	P25103	Neurokinin 1 receptor	80.66%	99.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.16%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162842936
• LOTUS: LTS0063374
• wikiData: Q105343863