2-[4-[16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 51d431ad-ab56-40ce-890e-354d3b3bb216
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C45H74O19/c1-19(18-58-40-36(54)33(51)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-41-38(56)35(53)39(29(17-48)62-41)63-42-37(55)34(52)32(50)28(16-47)61-42/h5,19-20,22-42,46-57H,6-18H2,1-4H3
• InChI Key: GVXYKYSNVDIKBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• 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	-	0.8865	88.65%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6982	69.82%
P-glycoprotein inhibitior	+	0.7377	73.77%
P-glycoprotein substrate	+	0.6337	63.37%
CYP3A4 substrate	+	0.7466	74.66%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8336	83.36%
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	+	0.6788	67.88%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9090	90.90%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8015	80.15%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8658	86.58%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8857	88.57%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8461	84.61%
Androgen receptor binding	+	0.6942	69.42%
Thyroid receptor binding	-	0.5297	52.97%
Glucocorticoid receptor binding	+	0.6273	62.73%
Aromatase binding	+	0.6977	69.77%
PPAR gamma	+	0.7699	76.99%
Honey bee toxicity	-	0.6078	60.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	98.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.32%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.91%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.62%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.86%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.83%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.00%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.56%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.53%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.37%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.50%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.56%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	85.71%	93.18%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.48%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.45%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.86%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.76%	98.35%
CHEMBL5255	O00206	Toll-like receptor 4	82.31%	92.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	81.91%	87.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.72%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.71%	86.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.41%	98.46%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.28%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.14%	98.10%

Plants that contains it

• Polygonatum kingianum

Cross-Links

• PubChem: 73199173
• LOTUS: LTS0081754
• wikiData: Q105022005