Solasodoside A

Details

• Internal ID: 4dee59b4-2e73-4164-9b79-d458e080a6da
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1OC
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)O[C@H]1OC
• InChI: InChI=1S/C51H82O21/c1-20-10-15-51(72-44(20)62-7)21(2)32-30(71-51)17-28-26-9-8-24-16-25(11-13-49(24,5)27(26)12-14-50(28,32)6)66-48-43(70-46-39(60)36(57)33(54)22(3)64-46)40(61)41(31(18-52)67-48)68-47-42(37(58)34(55)23(4)65-47)69-45-38(59)35(56)29(53)19-63-45/h8,20-23,25-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+/m1/s1
• InChI Key: VCECIHZIKPKTCU-VAFBMZKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₁
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.53485962 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.32
• H-Bond Acceptor: 21
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8860	88.60%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9116	91.16%
P-glycoprotein inhibitior	+	0.7363	73.63%
P-glycoprotein substrate	+	0.6414	64.14%
CYP3A4 substrate	+	0.7565	75.65%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.9105	91.05%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	+	0.7821	78.21%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8181	81.81%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9390	93.90%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8744	87.44%
Androgen receptor binding	+	0.7295	72.95%
Thyroid receptor binding	+	0.5307	53.07%
Glucocorticoid receptor binding	+	0.6894	68.94%
Aromatase binding	+	0.6489	64.89%
PPAR gamma	+	0.8007	80.07%
Honey bee toxicity	-	0.5913	59.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8517	85.17%

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	99.05%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.48%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.00%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.39%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.91%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.72%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.71%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.09%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.85%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.79%	95.50%
CHEMBL1871	P10275	Androgen Receptor	84.22%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.84%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	83.41%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.84%	97.33%
CHEMBL5028	O14672	ADAM10	82.05%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.90%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.57%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.87%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.16%	94.45%

Plants that contains it

• Solanum incanum

Cross-Links

• PubChem: 11622188
• NPASS: NPC13257
• LOTUS: LTS0007773
• wikiData: Q104400571