2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: a84b8d6f-5ad8-44f5-9af0-607e78815660
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)CO)O)O)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)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-46-41(62)37(58)43(30(17-53)69-46)71-48-42(63)38(59)44(72-47-40(61)36(57)34(55)29(16-52)68-47)31(70-48)19-64-45-39(60)35(56)33(54)22(3)66-45/h20-48,52-63H,6-19H2,1-5H3
• InChI Key: HUDDEXILWXLLTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₂
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.54542430 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.88
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 11

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	-	0.8748	87.48%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6451	64.51%
P-glycoprotein inhibitior	+	0.7348	73.48%
P-glycoprotein substrate	-	0.6354	63.54%
CYP3A4 substrate	+	0.7436	74.36%
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	+	0.6750	67.50%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8099	80.99%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8552	85.52%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	+	0.6893	68.93%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6015	60.15%
Aromatase binding	+	0.6503	65.03%
PPAR gamma	+	0.7652	76.52%
Honey bee toxicity	-	0.5348	53.48%
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	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.07%	97.09%
CHEMBL233	P35372	Mu opioid receptor	94.02%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.73%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	93.31%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	92.47%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.20%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.79%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.51%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.18%	97.25%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.11%	97.86%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.81%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	87.56%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.23%	92.86%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.05%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.08%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.63%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.43%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.86%	96.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.07%	93.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.90%	96.77%
CHEMBL204	P00734	Thrombin	83.88%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.79%	92.32%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.37%	93.04%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.46%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.44%	86.92%
CHEMBL1871	P10275	Androgen Receptor	80.96%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.55%	100.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	80.51%	97.25%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.51%	96.67%

Plants that contains it

• Asparagus filicinus

Cross-Links

• PubChem: 162928998
• LOTUS: LTS0002256
• wikiData: Q105033737