Mutongsaponin B

Details

• Internal ID: 258aff46-feb9-4468-ab11-fda81babb547
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)O)O)O)CO)O)OC9C(C(C(CO9)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@H]7[C@]([C@@]6(CC5)C)(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)C)O)O)O)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O
• InChI: InChI=1S/C52H82O23/c1-21-9-12-52(14-13-50(5)23(24(52)15-21)7-8-30-48(3)16-25(55)42(66)49(4,20-54)29(48)10-11-51(30,50)6)47(67)75-45-37(63)34(60)33(59)28(72-45)19-69-43-38(64)35(61)40(27(17-53)71-43)73-46-39(65)41(31(57)22(2)70-46)74-44-36(62)32(58)26(56)18-68-44/h7,22,24-46,53-66H,1,8-20H2,2-6H3/t22-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,48-,49-,50+,51+,52-/m0/s1
• InChI Key: RLOFJQUNRHTUJT-YYAIYOOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.90
• H-Bond Acceptor: 23
• H-Bond Donor: 14
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7135	71.35%
Caco-2	-	0.8744	87.44%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8638	86.38%
OATP1B3 inhibitior	-	0.3786	37.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.9057	90.57%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.6332	63.32%
CYP3A4 substrate	+	0.7350	73.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.9110	91.10%
CYP2C19 inhibition	-	0.8993	89.93%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.8888	88.88%
CYP2C8 inhibition	+	0.7772	77.72%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.5327	53.27%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7952	79.52%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8283	82.83%
Acute Oral Toxicity (c)	III	0.7014	70.14%
Estrogen receptor binding	+	0.8313	83.13%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.5676	56.76%
Glucocorticoid receptor binding	+	0.7300	73.00%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.8121	81.21%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9590	95.90%

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	99.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.81%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.72%	97.36%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.00%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.57%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.62%	95.89%
CHEMBL233	P35372	Mu opioid receptor	86.48%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL5028	O14672	ADAM10	85.22%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.23%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.04%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.86%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.57%	92.94%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.50%	83.57%

Plants that contains it

• Akebia quinata
• Akebia trifoliata

Cross-Links

• PubChem: 101427059
• NPASS: NPC171063