2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8b33600b-15d2-4fd7-9958-2322c29baa0b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: RKZUGPISZBGVAW-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: 2.00
• 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	-	0.5246	52.46%
Caco-2	-	0.8837	88.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7227	72.27%
P-glycoprotein inhibitior	+	0.6997	69.97%
P-glycoprotein substrate	-	0.6136	61.36%
CYP3A4 substrate	+	0.7374	73.74%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.6063	60.63%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7588	75.88%
Human Ether-a-go-go-Related Gene inhibition	+	0.7343	73.43%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7693	76.93%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.7728	77.28%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	-	0.6100	61.00%
Glucocorticoid receptor binding	-	0.5450	54.50%
Aromatase binding	+	0.6466	64.66%
PPAR gamma	+	0.6681	66.81%
Honey bee toxicity	-	0.5439	54.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	97.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL233	P35372	Mu opioid receptor	94.33%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	94.11%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.77%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.88%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.44%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.40%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.93%	97.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.75%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	88.66%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.34%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.02%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	87.25%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.83%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.27%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.95%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.70%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	83.91%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.22%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.60%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.26%	95.58%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.24%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.95%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.42%	93.10%

Plants that contains it

• Yucca gloriosa

Cross-Links

• PubChem: 162991051
• LOTUS: LTS0020014
• wikiData: Q105239677