Methyl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 999008c3-9b4b-40ab-8bf4-38d193bc7c34
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)C(=O)OC)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)C(=O)OC)C
• InChI: InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(47)34(42(18-45,19-46)26(39)9-10-40(25,4)41(20,5)15-27(43)48)60-36-33(54)31(52)29(50)24(59-36)17-57-35-32(53)30(51)28(49)23(16-44)58-35/h7,21-36,44-54H,8-19H2,1-6H3
• InChI Key: RCKVJQIKSTUOAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₇
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.46130076 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7768	77.68%
Caco-2	-	0.8895	88.95%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8363	83.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8069	80.69%
OATP1B3 inhibitior	-	0.4203	42.03%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6872	68.72%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	-	0.5972	59.72%
CYP3A4 substrate	+	0.7151	71.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.9376	93.76%
CYP2C9 inhibition	-	0.8801	88.01%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.8965	89.65%
CYP2C8 inhibition	+	0.6606	66.06%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9092	90.92%
Skin irritation	-	0.6475	64.75%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.7124	71.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7814	78.14%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	+	0.7870	78.70%
Androgen receptor binding	+	0.7469	74.69%
Thyroid receptor binding	-	0.6131	61.31%
Glucocorticoid receptor binding	+	0.6400	64.00%
Aromatase binding	+	0.6660	66.60%
PPAR gamma	+	0.7670	76.70%
Honey bee toxicity	-	0.7559	75.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8930	89.30%

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	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.98%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.78%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.25%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.77%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.59%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	86.37%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.07%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.47%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.26%	95.56%
CHEMBL5028	O14672	ADAM10	83.84%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.59%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.51%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.41%	89.34%
CHEMBL1871	P10275	Androgen Receptor	82.30%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.79%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.49%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.04%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.95%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.89%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.82%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.63%	95.83%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 163073634
• LOTUS: LTS0173573
• wikiData: Q105233751