Galtonioside A

Details

• Internal ID: 55f71499-50e1-4301-abff-a3e65a144bb6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1S,2S,4S,6S,7R,8S,9R,10S,12R,13S,14S,15S,17R,19R)-7-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12,15-dihydroxy-14-(hydroxymethyl)-8,10-dimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl] 3,4,5-trimethoxybenzoate
• SMILES (Canonical): CC1C2C(CC3C2(CC(C4C3CCC5C4(C(CC(C5)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CO)O)C)OC(C1OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C=C(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CC[C@H]5[C@@]4([C@H](C[C@@H](C5)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CO)O)C)O[C@H]([C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)C=C(C)C
• InChI: InChI=1S/C48H72O19/c1-20(2)10-32-41(66-46-40(57)38(55)43(33(17-49)65-46)67-45-39(56)37(54)28(52)18-62-45)21(3)35-29(64-32)15-26-25-9-8-23-13-24(14-34(53)48(23,19-50)36(25)27(51)16-47(26,35)4)63-44(58)22-11-30(59-5)42(61-7)31(12-22)60-6/h10-12,21,23-29,32-41,43,45-46,49-57H,8-9,13-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28-,29-,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,43+,45-,46-,47-,48+/m0/s1
• InChI Key: KGQCPFLOKMIEPS-KHHGPXSMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₁₉
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.46678006 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 19
• H-Bond Donor: 9
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8812	88.12%
Caco-2	-	0.8747	87.47%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7505	75.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8352	83.52%
OATP1B3 inhibitior	+	0.8402	84.02%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9045	90.45%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.6994	69.94%
CYP3A4 substrate	+	0.7561	75.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8833	88.33%
CYP2C9 inhibition	-	0.7998	79.98%
CYP2C19 inhibition	-	0.7747	77.47%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	-	0.7029	70.29%
CYP2C8 inhibition	+	0.7909	79.09%
CYP inhibitory promiscuity	-	0.9135	91.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.7058	70.58%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.6348	63.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.7914	79.14%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9064	90.64%
Acute Oral Toxicity (c)	I	0.3741	37.41%
Estrogen receptor binding	+	0.8333	83.33%
Androgen receptor binding	+	0.7038	70.38%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.7340	73.40%
Aromatase binding	+	0.6261	62.61%
PPAR gamma	+	0.8091	80.91%
Honey bee toxicity	-	0.5529	55.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6433	64.33%
Fish aquatic toxicity	+	0.9742	97.42%

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	98.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.55%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	97.53%	92.98%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.60%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.78%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.85%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.48%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.50%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.55%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.37%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.65%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.33%	92.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.77%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.75%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.57%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.43%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.48%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.43%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.90%	89.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.80%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.60%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.00%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.96%	97.14%
CHEMBL5028	O14672	ADAM10	81.22%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.69%	95.83%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.08%	96.21%

Plants that contains it

• Ornithogalum candicans

Cross-Links

• PubChem: 9941186
• LOTUS: LTS0107839
• wikiData: Q105140923