2-[2-[7-[[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: b29c30bd-136b-48e3-9744-58fc609e2d89
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[7-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3',16-dihydroxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O)COC1(C(C(C(O1)CO)O)O)CO)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O)COC1(C(C(C(O1)CO)O)O)CO)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
• InChI: InChI=1S/C55H86O28/c1-19-14-75-55(47(71)43(19)79-49-41(68)38(65)34(61)20(2)76-49)27(15-74-54(18-57)46(70)37(64)31(13-56)82-54)33-30(83-55)12-26-24-7-6-22-10-23(58)11-32(53(22,5)25(24)8-9-52(26,33)4)78-51-45(81-50-42(69)39(66)35(62)21(3)77-50)44(29(60)17-73-51)80-48-40(67)36(63)28(59)16-72-48/h6,20-21,23-51,56-71H,1,7-18H2,2-5H3
• InChI Key: ZYOYPWCULNOOEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₈
• Molecular Weight: 1195.30 g/mol
• Exact Mass: 1194.53056208 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -5.80
• Atomic LogP (AlogP): -6.03
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7345	73.45%
Caco-2	-	0.8841	88.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6911	69.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8279	82.79%
OATP1B3 inhibitior	+	0.8909	89.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9021	90.21%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.7601	76.01%
CYP3A4 substrate	+	0.7622	76.22%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9006	90.06%
CYP2C9 inhibition	-	0.9010	90.10%
CYP2C19 inhibition	-	0.9027	90.27%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8983	89.83%
CYP2C8 inhibition	+	0.8287	82.87%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5433	54.33%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9029	90.29%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.7234	72.34%
Human Ether-a-go-go-Related Gene inhibition	+	0.7848	78.48%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6570	65.70%
skin sensitisation	-	0.9094	90.94%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6659	66.59%
Acute Oral Toxicity (c)	I	0.5214	52.14%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	+	0.7601	76.01%
Thyroid receptor binding	+	0.5376	53.76%
Glucocorticoid receptor binding	+	0.7237	72.37%
Aromatase binding	+	0.6439	64.39%
PPAR gamma	+	0.8108	81.08%
Honey bee toxicity	-	0.5629	56.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9570	95.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	98.97%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.34%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.91%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.87%	89.00%
CHEMBL1871	P10275	Androgen Receptor	90.33%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	87.88%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.52%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.15%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.10%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.69%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.53%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.08%	92.94%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.89%	93.04%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.65%	97.56%
CHEMBL204	P00734	Thrombin	83.09%	96.01%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.93%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.54%	95.83%
CHEMBL4208	P20618	Proteasome component C5	81.88%	90.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	81.54%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.53%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.36%	92.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.31%	98.46%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.06%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.79%	96.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.15%	100.00%

Plants that contains it

• Beaucarnea recurvata

Cross-Links

• PubChem: 85085095
• LOTUS: LTS0173472
• wikiData: Q105386318