2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(14-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 98657178-4599-4730-b0f4-efd1b72818f1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(14-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)13-24-22-6-5-20-11-21(12-29(49)44(20,4)23(22)8-9-43(24,30)3)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3
• InChI Key: BPCZJBXLAYHPQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.76
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 9

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	-	0.8818	88.18%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.6085	60.85%
P-glycoprotein inhibitior	+	0.7260	72.60%
P-glycoprotein substrate	-	0.6672	66.72%
CYP3A4 substrate	+	0.7492	74.92%
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	+	0.6742	67.42%
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	-	0.9095	90.95%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.8318	83.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.8014	80.14%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7678	76.78%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8134	81.34%
Androgen receptor binding	+	0.7041	70.41%
Thyroid receptor binding	-	0.5741	57.41%
Glucocorticoid receptor binding	-	0.4778	47.78%
Aromatase binding	+	0.6318	63.18%
PPAR gamma	+	0.7313	73.13%
Honey bee toxicity	-	0.5204	52.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	97.46%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.39%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.87%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	93.65%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.32%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.36%	100.00%
CHEMBL233	P35372	Mu opioid receptor	92.14%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.48%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.98%	97.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.55%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.20%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	87.20%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.59%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.50%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.28%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	81.71%	95.00%
CHEMBL206	P03372	Estrogen receptor alpha	81.63%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.10%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.99%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.24%	95.58%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.09%	93.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.02%	91.24%

Plants that contains it

• Boesenbergia rotunda
• Dracaena angustifolia

Cross-Links

• PubChem: 162971644
• LOTUS: LTS0200654
• wikiData: Q105132189