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

Details

• Internal ID: afa07de8-ab5d-46e7-a865-78451e504df0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-hydroxy-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-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C57H94O28/c1-20-8-13-57(74-19-20)21(2)31-47(85-57)36(65)32-25-7-6-23-14-24(9-11-55(23,4)26(25)10-12-56(31,32)5)76-51-43(72)39(68)46(30(18-61)79-51)82-54-49(84-52-42(71)38(67)34(63)27(15-58)77-52)48(35(64)28(16-59)78-54)83-53-44(73)40(69)45(29(17-60)80-53)81-50-41(70)37(66)33(62)22(3)75-50/h20-54,58-73H,6-19H2,1-5H3
• InChI Key: YYHMOKYJFKQIPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₄O₂₈
• Molecular Weight: 1227.30 g/mol
• Exact Mass: 1226.59316234 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -5.09
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 14

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	-	0.8750	87.50%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8815	88.15%
P-glycoprotein inhibitior	+	0.7399	73.99%
P-glycoprotein substrate	-	0.5525	55.25%
CYP3A4 substrate	+	0.7449	74.49%
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	+	0.6667	66.67%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8187	81.87%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8598	85.98%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8777	87.77%
Androgen receptor binding	+	0.7190	71.90%
Thyroid receptor binding	+	0.5347	53.47%
Glucocorticoid receptor binding	+	0.6424	64.24%
Aromatase binding	+	0.6325	63.25%
PPAR gamma	+	0.7848	78.48%
Honey bee toxicity	-	0.5162	51.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.76%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.04%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.96%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.37%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.33%	100.00%
CHEMBL233	P35372	Mu opioid receptor	90.66%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.89%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.17%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.11%	95.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.71%	97.31%
CHEMBL1951	P21397	Monoamine oxidase A	86.02%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.94%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.79%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.20%	97.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.77%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.38%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.20%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.01%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.39%	96.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.22%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.10%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.62%	94.45%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.08%	98.99%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.84%	95.83%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.69%	97.53%

Plants that contains it

• Camassia leichtlinii

Cross-Links

• PubChem: 85221443
• LOTUS: LTS0259727
• wikiData: Q105368643