Methyl 3-[17-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-2,8,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate

Details

• Internal ID: 98604b79-0990-4ed9-9129-ce007c8c025c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 3-[17-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-2,8,10,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate
• SMILES (Canonical): CC1C(C(OC2C1(C3(CCC4=C(C3(C2)C)CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)O)C=C(C)C(=O)OC
• SMILES (Isomeric): CC1C(C(OC2C1(C3(CCC4=C(C3(C2)C)CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)O)C=C(C)C(=O)OC
• InChI: InChI=1S/C49H78O20/c1-20(40(59)62-9)16-23-21(2)49(61)30(66-41(23)60)17-47(7)25-10-11-28-45(4,5)29(13-14-46(28,6)24(25)12-15-48(47,49)8)67-43-38(35(56)32(53)26(18-50)64-43)69-44-39(36(57)33(54)27(19-51)65-44)68-42-37(58)34(55)31(52)22(3)63-42/h16,21-23,26-39,41-44,50-58,60-61H,10-15,17-19H2,1-9H3
• InChI Key: XSZAGZUZYWEAOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₂₀
• Molecular Weight: 987.10 g/mol
• Exact Mass: 986.50864487 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: 0.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.69%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.91%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.12%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	87.12%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.40%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.99%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.92%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.84%	97.36%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.00%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.93%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.84%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.54%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.91%	100.00%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.32%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.08%	96.00%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 162916136
• LOTUS: LTS0133282
• wikiData: Q105341380