[6-[2-[[3-(2,3-Dihydroxy-3-methyl-4-oxopentyl)-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraen-15-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-chloro-6-hydroxy-2-methylbenzoate

Details

• Internal ID: 107d71d8-ba4f-4fb8-a140-9e8ab959bec7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [6-[2-[[3-(2,3-dihydroxy-3-methyl-4-oxopentyl)-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraen-15-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-chloro-6-hydroxy-2-methylbenzoate
• InChI: InChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3
• InChI Key: PUHBXPNMGJNARB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₅ClO₁₉
• Molecular Weight: 1087.60 g/mol
• Exact Mass: 1086.4591079 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 4.40

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	99.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.84%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	97.20%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	96.62%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.04%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.97%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.26%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.05%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.66%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.43%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.45%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.72%	97.09%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	86.55%	93.85%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.52%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.01%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.61%	93.56%
CHEMBL5028	O14672	ADAM10	84.46%	97.50%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	84.44%	92.67%
CHEMBL299	P17252	Protein kinase C alpha	81.65%	98.03%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.60%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.53%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.36%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.20%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815335
• LOTUS: LTS0024655
• wikiData: Q104195435