Goyaglycoside D

Details

• Internal ID: 009b43cf-172e-41c6-94d4-207cc399e91e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]4OC)C)C
• InChI: InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,35-,36+,37+,38-/m1/s1
• InChI Key: JYKQEJLWLRMCRC-MOHYVYPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₉
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.43938355 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

• AKOS040763296
• 333332-50-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6569	65.69%
Caco-2	-	0.8495	84.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7126	71.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.8962	89.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4770	47.70%
P-glycoprotein inhibitior	+	0.7641	76.41%
P-glycoprotein substrate	+	0.5586	55.86%
CYP3A4 substrate	+	0.7131	71.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.9340	93.40%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.8779	87.79%
CYP2C8 inhibition	+	0.6470	64.70%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6362	63.62%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.7009	70.09%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.6040	60.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7226	72.26%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9090	90.90%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8150	81.50%
Acute Oral Toxicity (c)	I	0.4823	48.23%
Estrogen receptor binding	+	0.6525	65.25%
Androgen receptor binding	+	0.7600	76.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7025	70.25%
Aromatase binding	+	0.6518	65.18%
PPAR gamma	+	0.6655	66.55%
Honey bee toxicity	-	0.6389	63.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9137	91.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.28%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.93%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.48%	97.88%
CHEMBL2996	Q05655	Protein kinase C delta	91.22%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.60%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.36%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.12%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.11%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.79%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.06%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.94%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.65%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.90%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.02%	97.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.78%	98.05%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.69%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.43%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.11%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.02%	97.36%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 101077715
• LOTUS: LTS0036137
• wikiData: Q105137078