2-[2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 8dfa340b-0964-4e08-836e-80d7140d55ac
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-30(83-56)13-26-24-7-6-23-12-29(27(60)14-55(23,5)25(24)9-10-54(26,34)4)75-51-43(70)40(67)45(33(17-59)78-51)79-53-48(47(38(65)32(16-58)77-53)81-49-41(68)36(63)28(61)19-72-49)82-52-44(71)46(37(64)31(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h6,20-22,24-53,57-71H,7-19H2,1-5H3
• InChI Key: ACAQORYIQLEBEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₇
• Molecular Weight: 1195.30 g/mol
• Exact Mass: 1194.56694759 g/mol
• Topological Polar Surface Area (TPSA): 414.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -4.53
• H-Bond Acceptor: 27
• H-Bond Donor: 15
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8775	87.75%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9164	91.64%
P-glycoprotein inhibitior	+	0.7395	73.95%
P-glycoprotein substrate	+	0.6199	61.99%
CYP3A4 substrate	+	0.7570	75.70%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7989	79.89%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9027	90.27%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8581	85.81%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8740	87.40%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8749	87.49%
Androgen receptor binding	+	0.7398	73.98%
Thyroid receptor binding	+	0.5519	55.19%
Glucocorticoid receptor binding	+	0.6621	66.21%
Aromatase binding	+	0.6371	63.71%
PPAR gamma	+	0.8116	81.16%
Honey bee toxicity	-	0.5379	53.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	98.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.72%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.46%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	93.68%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.11%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.04%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.16%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.85%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.75%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.27%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.14%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.09%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.80%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.76%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.74%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.41%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.33%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.18%	94.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.09%	93.04%

Plants that contains it

• Agave brittoniana

Cross-Links

• PubChem: 163019015
• LOTUS: LTS0018217
• wikiData: Q104908987