2-[2-[3,5-Dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 0d8ba667-1b7d-4d4c-a44f-1b93bb6c5853
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[3,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-40-36(53)37(31(48)20(3)56-40)59-41-38(32(49)26(47)17-54-41)60-39-35(52)34(51)33(50)28(15-45)57-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3
• InChI Key: VNGGDKGJNDCIHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₇
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.46130076 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -0.18
• 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	+	0.7571	75.71%
Caco-2	-	0.8893	88.93%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7306	73.06%
P-glycoprotein inhibitior	+	0.7228	72.28%
P-glycoprotein substrate	+	0.5847	58.47%
CYP3A4 substrate	+	0.7542	75.42%
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	+	0.7732	77.32%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9158	91.58%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7624	76.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7852	78.52%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8350	83.50%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	-	0.6018	60.18%
Glucocorticoid receptor binding	+	0.5822	58.22%
Aromatase binding	+	0.6839	68.39%
PPAR gamma	+	0.7503	75.03%
Honey bee toxicity	-	0.5644	56.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	98.39%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.71%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.38%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.87%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.34%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.88%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	85.67%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.25%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.14%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.89%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.11%	97.53%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.68%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.20%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.82%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.76%	92.88%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.61%	97.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.71%	93.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.63%	98.99%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.13%	97.86%
CHEMBL221	P23219	Cyclooxygenase-1	80.10%	90.17%

Plants that contains it

• Liriope muscari

Cross-Links

• PubChem: 162887535
• LOTUS: LTS0094072
• wikiData: Q105289597