(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-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]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: a430df86-15c8-44e3-8f83-8ffa9688d7e2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,4'S,5'S,6S,7S,8R,9R,12S,13R,16S)-4'-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]oxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H]1CO[C@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
• InChI: InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19-,20-,21-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42-,43-,44+,45-/m0/s1
• InChI Key: FYCJCVBJGPSOAX-JRKGWYQISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8419	84.19%
Caco-2	-	0.8877	88.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7356	73.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.8979	89.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8375	83.75%
P-glycoprotein inhibitior	+	0.7260	72.60%
P-glycoprotein substrate	+	0.5908	59.08%
CYP3A4 substrate	+	0.7509	75.09%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9190	91.90%
CYP2C9 inhibition	-	0.9158	91.58%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.9121	91.21%
CYP2C8 inhibition	+	0.7650	76.50%
CYP inhibitory promiscuity	-	0.9423	94.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5282	52.82%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.5690	56.90%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7463	74.63%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9104	91.04%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8602	86.02%
Acute Oral Toxicity (c)	I	0.5652	56.52%
Estrogen receptor binding	+	0.8264	82.64%
Androgen receptor binding	+	0.7286	72.86%
Thyroid receptor binding	-	0.5551	55.51%
Glucocorticoid receptor binding	-	0.5182	51.82%
Aromatase binding	+	0.6565	65.65%
PPAR gamma	+	0.7276	72.76%
Honey bee toxicity	-	0.5978	59.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9069	90.69%

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	99.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.14%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.26%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.92%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	90.80%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.03%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.76%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.14%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.15%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.47%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.63%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.09%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.51%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.04%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.17%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	82.14%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	81.47%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.45%	96.90%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.35%	96.61%

Plants that contains it

• Tacca chantrieri

Cross-Links

• PubChem: 163047568
• LOTUS: LTS0177589
• wikiData: Q105004416