[6-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 235705da-f9f7-4c48-92d4-0d4f82a4e61b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [6-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C47H76O20/c1-19(17-61-42-39(57)37(55)34(52)29(16-48)63-42)9-12-47(59)20(2)32-28(67-47)15-27-25-8-7-23-13-24(50)14-31(46(23,6)26(25)10-11-45(27,32)5)65-44-41(38(56)35(53)30(64-44)18-60-22(4)49)66-43-40(58)36(54)33(51)21(3)62-43/h7,19-21,24-44,48,50-59H,8-18H2,1-6H3
• InChI Key: AVFGSBTWBYOBPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₂₀
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.49299481 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.29
• H-Bond Acceptor: 20
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8294	82.94%
Caco-2	-	0.8843	88.43%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9530	95.30%
P-glycoprotein inhibitior	+	0.7446	74.46%
P-glycoprotein substrate	+	0.6937	69.37%
CYP3A4 substrate	+	0.7606	76.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.7510	75.10%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9066	90.66%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7539	75.39%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7570	75.70%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8039	80.39%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8388	83.88%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7147	71.47%
Aromatase binding	+	0.6721	67.21%
PPAR gamma	+	0.7866	78.66%
Honey bee toxicity	-	0.5900	59.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9416	94.16%

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	98.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.93%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.53%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.00%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.79%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.21%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.98%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.64%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.16%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.10%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	90.80%	92.50%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.36%	93.04%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.79%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.55%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL5028	O14672	ADAM10	83.00%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.90%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	82.48%	95.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.74%	98.46%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.19%	89.50%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.64%	87.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.11%	89.05%

Plants that contains it

• Ruscus hypoglossum

Cross-Links

• PubChem: 163007025
• LOTUS: LTS0005843
• wikiData: Q104919427