2-[2-(16,16-Dimethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 00409b88-6384-4745-aef3-f4b10c7bb761
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-(16,16-dimethoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)(OC)OC)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)(OC)OC)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1
• InChI: InChI=1S/C41H68O15/c1-19-7-10-41(51-18-19)20(2)29-26(56-41)14-23-21-13-25(24-15-40(49-5,50-6)12-11-38(24,3)22(21)8-9-39(23,29)4)52-37-34(48)35(31(45)28(17-43)54-37)55-36-33(47)32(46)30(44)27(16-42)53-36/h19-37,42-48H,7-18H2,1-6H3
• InChI Key: RNWZQKLXCVWMIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₅
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.45582146 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6138	61.38%
Caco-2	-	0.8743	87.43%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7724	77.24%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	-	0.5930	59.30%
CYP3A4 substrate	+	0.7476	74.76%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9122	91.22%
CYP2C8 inhibition	+	0.6843	68.43%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7196	71.96%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9403	94.03%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6626	66.26%
Acute Oral Toxicity (c)	I	0.6897	68.97%
Estrogen receptor binding	+	0.6696	66.96%
Androgen receptor binding	+	0.6925	69.25%
Thyroid receptor binding	-	0.6084	60.84%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	+	0.6594	65.94%
PPAR gamma	+	0.6630	66.30%
Honey bee toxicity	-	0.5365	53.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6995	69.95%

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	97.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.70%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.66%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	92.35%	98.10%
CHEMBL233	P35372	Mu opioid receptor	91.63%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.24%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.04%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.18%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.35%	92.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.60%	92.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.73%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.92%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.97%	97.31%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.82%	99.17%
CHEMBL259	P32245	Melanocortin receptor 4	85.27%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.24%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.13%	97.86%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.84%	92.86%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.36%	97.28%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.18%	89.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.18%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.61%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	83.51%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.14%	92.88%
CHEMBL1871	P10275	Androgen Receptor	82.80%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.91%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.93%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.46%	96.38%

Plants that contains it

• Camassia cusickii
• Heteroplexis microcephala

Cross-Links

• PubChem: 162900880
• LOTUS: LTS0017132
• wikiData: Q105024869