[3,5-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl hexadecanoate

Details

• Internal ID: 6462f028-ae15-4374-b2fc-864f60c83cfe
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [3,5-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)OC8C(C(C(C(O8)C)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)OC8C(C(C(C(O8)C)O)O)O)O
• InChI: InChI=1S/C55H92O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-43(56)62-32-42-46(58)50(67-51-48(60)47(59)45(57)35(4)64-51)49(61)52(66-42)65-37-24-26-53(5)36(29-37)21-22-38-39(53)25-27-54(6)40(38)30-41-44(54)34(3)55(68-41)28-23-33(2)31-63-55/h21,33-35,37-42,44-52,57-61H,7-20,22-32H2,1-6H3
• InChI Key: UJIABTPDPNBUAK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₂O₁₃
• Molecular Weight: 961.30 g/mol
• Exact Mass: 960.65379298 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.42
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9421	94.21%
Caco-2	-	0.8741	87.41%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7992	79.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.8886	88.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9132	91.32%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	+	0.6787	67.87%
CYP3A4 substrate	+	0.7567	75.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.9028	90.28%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.8894	88.94%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.8954	89.54%
CYP2C8 inhibition	+	0.7962	79.62%
CYP inhibitory promiscuity	-	0.8639	86.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5419	54.19%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.5454	54.54%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7769	77.69%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9014	90.14%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8639	86.39%
Acute Oral Toxicity (c)	III	0.5363	53.63%
Estrogen receptor binding	+	0.8595	85.95%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	+	0.6267	62.67%
Aromatase binding	+	0.6166	61.66%
PPAR gamma	+	0.7503	75.03%
Honey bee toxicity	-	0.6513	65.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7153	71.53%
Fish aquatic toxicity	+	0.9834	98.34%

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	99.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	97.83%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.03%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.11%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.40%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.84%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.77%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.56%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	93.29%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.91%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.65%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.23%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.01%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	87.59%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.48%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.41%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.38%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	87.12%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.27%	96.43%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.37%	85.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.89%	96.90%
CHEMBL5028	O14672	ADAM10	83.30%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.64%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.36%	97.29%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.89%	91.24%
CHEMBL5957	P21589	5'-nucleotidase	81.55%	97.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.77%	83.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.25%	96.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.16%	94.08%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 74429098
• LOTUS: LTS0255135
• wikiData: Q105273969