Goyaglycoside f

Details

• Internal ID: 9455ea23-edef-4c9d-9e7f-cdc794567e43
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[5,9,17,17-tetramethyl-8-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-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(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
• SMILES (Isomeric): CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
• InChI: InChI=1S/C42H68O13/c1-21(2)16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)17-22(3)24-10-12-40(7)27-11-13-42-28(41(27,20-51-42)15-14-39(24,40)6)8-9-29(38(42,4)5)55-37-35(50)33(48)31(46)26(19-44)54-37/h11,13,16,22-37,43-50H,8-10,12,14-15,17-20H2,1-7H3
• InChI Key: ABQUGMVYQWOOLF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₃
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.46599222 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6966	69.66%
Caco-2	-	0.8769	87.69%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7555	75.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8411	84.11%
OATP1B3 inhibitior	+	0.8692	86.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6083	60.83%
P-glycoprotein inhibitior	+	0.7708	77.08%
P-glycoprotein substrate	+	0.5325	53.25%
CYP3A4 substrate	+	0.7041	70.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.7982	79.82%
CYP2C19 inhibition	-	0.8501	85.01%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8579	85.79%
CYP2C8 inhibition	+	0.6957	69.57%
CYP inhibitory promiscuity	-	0.8761	87.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6116	61.16%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.6453	64.53%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7506	75.06%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5803	58.03%
skin sensitisation	-	0.8953	89.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7730	77.30%
Acute Oral Toxicity (c)	I	0.4482	44.82%
Estrogen receptor binding	+	0.7504	75.04%
Androgen receptor binding	+	0.7503	75.03%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.6634	66.34%
Aromatase binding	+	0.6598	65.98%
PPAR gamma	+	0.7528	75.28%
Honey bee toxicity	-	0.6291	62.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9583	95.83%

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	98.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.09%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.23%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.38%	97.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.97%	89.05%
CHEMBL220	P22303	Acetylcholinesterase	87.96%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.89%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.38%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.56%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.73%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.11%	95.58%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.64%	89.50%
CHEMBL268	P43235	Cathepsin K	84.33%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	84.28%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	83.99%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.28%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	82.98%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL3837	P07711	Cathepsin L	82.68%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.48%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.42%	82.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.06%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.87%	97.28%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.67%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.53%	85.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.32%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 85237911
• LOTUS: LTS0004047
• wikiData: Q104908766