2-[[15-[1-(5,5-Dimethyloxolan-2-yl)ethyl]-14-hydroxy-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: feb00e32-d53b-4521-a9a7-1897ad36121e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[[15-[1-(5,5-dimethyloxolan-2-yl)ethyl]-14-hydroxy-7,12,16-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C1CCC(O1)(C)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
• SMILES (Isomeric): CC(C1CCC(O1)(C)C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
• InChI: InChI=1S/C42H70O14/c1-20(22-9-11-37(2,3)56-22)28-21(45)15-40(6)26-8-7-25-38(4,19-52-35-33(50)31(48)29(46)23(16-43)53-35)27(55-36-34(51)32(49)30(47)24(17-44)54-36)10-12-41(25)18-42(26,41)14-13-39(28,40)5/h20-36,43-51H,7-19H2,1-6H3
• InChI Key: GYYLLXIKQCROMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₄
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.47655690 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5750	57.50%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6150	61.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8886	88.86%
P-glycoprotein inhibitior	+	0.7380	73.80%
P-glycoprotein substrate	-	0.6119	61.19%
CYP3A4 substrate	+	0.7018	70.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.8017	80.17%
CYP2C19 inhibition	-	0.8330	83.30%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8946	89.46%
CYP2C8 inhibition	+	0.6074	60.74%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6376	63.76%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.7097	70.97%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7792	77.92%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8248	82.48%
skin sensitisation	-	0.9091	90.91%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6831	68.31%
Acute Oral Toxicity (c)	I	0.6862	68.62%
Estrogen receptor binding	+	0.6415	64.15%
Androgen receptor binding	+	0.7585	75.85%
Thyroid receptor binding	-	0.5801	58.01%
Glucocorticoid receptor binding	+	0.5435	54.35%
Aromatase binding	+	0.6419	64.19%
PPAR gamma	+	0.6649	66.49%
Honey bee toxicity	-	0.6698	66.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8309	83.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.79%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	90.15%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.13%	92.86%
CHEMBL220	P22303	Acetylcholinesterase	89.73%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.45%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.49%	97.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.67%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	86.14%	95.38%
CHEMBL1937	Q92769	Histone deacetylase 2	85.92%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.32%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.28%	96.77%
CHEMBL3837	P07711	Cathepsin L	84.91%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	84.33%	98.10%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.22%	95.83%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.18%	82.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.16%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.12%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.49%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.72%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.70%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.63%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.33%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	81.00%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.59%	100.00%

Plants that contains it

• Thalictrum minus

Cross-Links

• PubChem: 73800171
• LOTUS: LTS0157074
• wikiData: Q105024251