2-[4-[14-[3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 7176c040-6415-42c9-a706-0ac5b894fb70
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[14-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• InChI: InChI=1S/C52H86O24/c1-20(19-68-46-41(64)38(61)35(58)29(16-53)70-46)9-12-52(67-6)21(2)33-28(76-52)15-27-25-8-7-23-13-24(56)14-32(51(23,5)26(25)10-11-50(27,33)4)73-49-45(40(63)37(60)31(18-55)72-49)75-48-43(66)44(34(57)22(3)69-48)74-47-42(65)39(62)36(59)30(17-54)71-47/h7,20-22,24-49,53-66H,8-19H2,1-6H3
• InChI Key: WOFWWJPTFHNFJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₄
• Molecular Weight: 1095.20 g/mol
• Exact Mass: 1094.55090361 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -3.38
• H-Bond Acceptor: 24
• H-Bond Donor: 14
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8875	88.75%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8529	85.29%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.6858	68.58%
CYP3A4 substrate	+	0.7525	75.25%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.9105	91.05%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	+	0.7525	75.25%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8458	84.58%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7570	75.70%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8636	86.36%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8490	84.90%
Androgen receptor binding	+	0.7400	74.00%
Thyroid receptor binding	+	0.5442	54.42%
Glucocorticoid receptor binding	+	0.7173	71.73%
Aromatase binding	+	0.7039	70.39%
PPAR gamma	+	0.8021	80.21%
Honey bee toxicity	-	0.5908	59.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8517	85.17%

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	98.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.02%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.15%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.65%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.21%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.76%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.58%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.34%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.21%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.41%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.08%	92.88%
CHEMBL1871	P10275	Androgen Receptor	83.32%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.32%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.48%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.06%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.65%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	81.19%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%

Plants that contains it

• Ruscus aculeatus

Cross-Links

• PubChem: 85175985
• LOTUS: LTS0177596
• wikiData: Q105309481