Soyasaponin Ba

Details

• Internal ID: d26fb112-faad-42b4-9a74-177bd10dced4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
• InChI Key: WFRQIKSNAYYUJZ-BKQVBUAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): -0.32
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

• 114590-20-4
• DTXSID301317243
• HY-N0309
• AKOS032945992
• MS-31793
• CS-0008807

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.9217	92.17%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8445	84.45%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	+	0.7497	74.97%
P-glycoprotein substrate	-	0.7830	78.30%
CYP3A4 substrate	+	0.7133	71.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.7233	72.33%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7705	77.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7159	71.59%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.8095	80.95%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	-	0.5954	59.54%
Glucocorticoid receptor binding	+	0.6699	66.99%
Aromatase binding	+	0.6367	63.67%
PPAR gamma	+	0.7855	78.55%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9411	94.11%

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	94.36%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.54%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.17%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.19%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.33%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.47%	95.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.39%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%

Plants that contains it

• Glycine max
• Lotus pedunculatus
• Phaseolus vulgaris
• Vigna mungo

Cross-Links

• PubChem: 91973815
• LOTUS: LTS0012179
• wikiData: Q104388660