(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4,7-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 6a3a145a-4c30-40bf-83ce-d68ecf2ee383
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4,7-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C51H86O20/c1-21-32(55)36(59)39(62)44(67-21)71-40-35(58)25(54)20-66-45(40)70-30-13-15-49(7)29-11-10-28-48(6)14-12-22(47(4,5)63)31(48)26(68-42-37(60)33(56)23(52)18-64-42)16-50(28,8)51(29,9)17-27(41(49)46(30,2)3)69-43-38(61)34(57)24(53)19-65-43/h21-45,52-63H,10-20H2,1-9H3/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,48+,49+,50+,51+/m0/s1
• InChI Key: PCQATMAUQMXIHS-SOAHMNMMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₆O₂₀
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.57124513 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: 0.00

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	97.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.21%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.51%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	92.37%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.28%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.61%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.51%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.74%	97.36%
CHEMBL325	Q13547	Histone deacetylase 1	87.66%	95.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.82%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.71%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.14%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.51%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.26%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.15%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.80%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.41%	97.33%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.35%	97.86%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.47%	93.04%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.06%	95.00%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 102465036
• LOTUS: LTS0135143
• wikiData: Q105205917