Mrdfhicwvspymk-rsyyvggksa-

Details

• Internal ID: b3bdd394-fab0-48c5-af85-e0b05c99d53e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-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(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)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]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
• InChI: InChI=1S/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-54-43(77)39(73)38(72)31(87-54)22-85-50-41(75)35(69)27(64)18-81-50/h9,23,25-55,63-79H,10-22H2,1-8H3/t23-,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-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1
• InChI Key: MRDFHICWVSPYMK-RSYYVGGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₃₀
• Molecular Weight: 1325.40 g/mol
• Exact Mass: 1324.62994177 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.86
• H-Bond Acceptor: 30
• H-Bond Donor: 17
• Rotatable Bonds: 13

Synonyms

• MRDFHICWVSPYMK-RSYYVGGKSA-
• InChI=1/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8271	82.71%
Caco-2	-	0.8739	87.39%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3414	34.14%
OATP1B3 inhibitior	-	0.4215	42.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.9433	94.33%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.6176	61.76%
CYP3A4 substrate	+	0.7383	73.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8995	89.95%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8966	89.66%
CYP2C8 inhibition	+	0.7430	74.30%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.5934	59.34%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7802	78.02%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8904	89.04%
Acute Oral Toxicity (c)	III	0.7349	73.49%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.7526	75.26%
Thyroid receptor binding	+	0.6361	63.61%
Glucocorticoid receptor binding	+	0.7883	78.83%
Aromatase binding	+	0.6663	66.63%
PPAR gamma	+	0.8232	82.32%
Honey bee toxicity	-	0.6688	66.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5595	55.95%
Fish aquatic toxicity	+	0.9671	96.71%

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.80%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.17%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.76%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.69%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.25%	94.00%
CHEMBL5028	O14672	ADAM10	84.94%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.15%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	82.75%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.40%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.13%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.50%	95.50%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 14588326
• NPASS: NPC51748
• LOTUS: LTS0036372
• wikiData: Q105170490