2-Methyl-6-[[3,4,5-trihydroxy-6-[[7-(hydroxymethyl)-15-[4-hydroxy-5-(2-methylprop-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 7a242fba-b254-4dc9-8b5d-b783d09f7429
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-[[7-(hydroxymethyl)-15-[4-hydroxy-5-(2-methylprop-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC45CC46CCC7(C(CCC7(C6CCC5C3(C)CO)C)C8C(C(OC8OC9C(C(C(C(O9)CO)O)O)O)C=C(C)C)O)C)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC45CC46CCC7(C(CCC7(C6CCC5C3(C)CO)C)C8C(C(OC8OC9C(C(C(C(O9)CO)O)O)O)C=C(C)C)O)C)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O19/c1-20(2)15-23-31(52)29(40(63-23)67-43-39(60)35(56)32(53)24(16-49)64-43)22-9-11-46(6)27-8-7-26-44(4,19-50)28(10-12-47(26)18-48(27,47)14-13-45(22,46)5)66-42-38(59)36(57)33(54)25(65-42)17-61-41-37(58)34(55)30(51)21(3)62-41/h15,21-43,49-60H,7-14,16-19H2,1-6H3
• InChI Key: YXDUJULGVOLQJL-UHFFFAOYSA-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): 307.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.08
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7746	77.46%
Caco-2	-	0.8913	89.13%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7767	77.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8557	85.57%
OATP1B3 inhibitior	+	0.9066	90.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7497	74.97%
P-glycoprotein inhibitior	+	0.7506	75.06%
P-glycoprotein substrate	-	0.5140	51.40%
CYP3A4 substrate	+	0.7198	71.98%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.7458	74.58%
CYP2C19 inhibition	-	0.8340	83.40%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8489	84.89%
CYP2C8 inhibition	+	0.7200	72.00%
CYP inhibitory promiscuity	-	0.8010	80.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6163	61.63%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.6806	68.06%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6608	66.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7865	78.65%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7466	74.66%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7718	77.18%
Acute Oral Toxicity (c)	I	0.6422	64.22%
Estrogen receptor binding	+	0.8016	80.16%
Androgen receptor binding	+	0.7597	75.97%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7065	70.65%
Aromatase binding	+	0.6263	62.63%
PPAR gamma	+	0.7813	78.13%
Honey bee toxicity	-	0.6309	63.09%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9668	96.68%

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	98.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.23%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.09%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	94.99%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.75%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.30%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.92%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.50%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.61%	95.58%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.58%	97.47%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.17%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.73%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.46%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.30%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.87%	96.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.48%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.24%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.43%	92.62%
CHEMBL233	P35372	Mu opioid receptor	80.18%	97.93%

Plants that contains it

• Thalictrum squarrosum

Cross-Links

• PubChem: 73820901
• LOTUS: LTS0011587
• wikiData: Q105367519