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

Details

• Internal ID: 3d071171-eb58-47ab-abd6-85cd3e87142c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(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-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(34(51)32(49)29(17-47)59-42)61-40-37(54)35(52)38(21(3)56-40)60-41-36(53)33(50)31(48)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3
• InChI Key: PHVIMRWTLRFYIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₇
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 8

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	-	0.8837	88.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.4831	48.31%
P-glycoprotein inhibitior	+	0.7293	72.93%
P-glycoprotein substrate	-	0.6914	69.14%
CYP3A4 substrate	+	0.7435	74.35%
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	+	0.6256	62.56%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7918	79.18%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7427	74.27%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8258	82.58%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	-	0.5684	56.84%
Glucocorticoid receptor binding	-	0.4872	48.72%
Aromatase binding	+	0.6633	66.33%
PPAR gamma	+	0.7193	71.93%
Honey bee toxicity	-	0.5304	53.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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	97.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.30%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.39%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.03%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.89%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.94%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.53%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.27%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.90%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.84%	97.86%
CHEMBL226	P30542	Adenosine A1 receptor	88.41%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.84%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.67%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.65%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.64%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.59%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.82%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.43%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.07%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.28%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.93%	98.99%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.63%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.50%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.72%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.36%	98.05%
CHEMBL206	P03372	Estrogen receptor alpha	80.85%	97.64%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.73%	96.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.72%	86.92%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.68%	95.36%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162880934
• LOTUS: LTS0105013
• wikiData: Q105209248