[(1R,3S,5R,6R,7S,8R,10S,12S,13R,14R,15R,27S,29R,31R,32R,33S)-6,14,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-13-[(2S)-2-methylbutanoyl]oxy-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-7-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

Details

• Internal ID: c8b52fac-50d9-4423-9067-c340ad0154d5
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1R,3S,5R,6R,7S,8R,10S,12S,13R,14R,15R,27S,29R,31R,32R,33S)-6,14,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-13-[(2S)-2-methylbutanoyl]oxy-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-7-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
• InChI: InChI=1S/C73H128O31/c1-9-12-24-30-43(94-69-62(55(84)50(79)40(6)91-69)102-72-64(57(86)52(81)45(36-74)96-72)101-68-58(87)54(83)49(78)39(5)90-68)32-26-20-16-14-18-22-28-34-47(76)98-61-53(82)46(37-75)97-73-66(61)104-71-65(59(88)60(42(8)93-71)100-67(89)38(4)11-3)99-48(77)35-29-23-19-15-17-21-27-33-44(31-25-13-10-2)95-70-63(103-73)56(85)51(80)41(7)92-70/h38-46,49-66,68-75,78-88H,9-37H2,1-8H3/t38-,39+,40+,41+,42-,43-,44-,45+,46+,49+,50-,51-,52+,53+,54-,55-,56-,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,68-,69-,70-,71-,72-,73-/m0/s1
• InChI Key: OUJMUQSIBLDRQE-ULOROQOISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₂₈O₃₁
• Molecular Weight: 1501.80 g/mol
• Exact Mass: 1500.8439573 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: 6.40

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
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	97.79%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	96.87%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.26%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.67%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.41%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.90%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	91.12%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.83%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.77%	96.47%
CHEMBL4072	P07858	Cathepsin B	90.54%	93.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.45%	95.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.37%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.98%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.75%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.68%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.35%	97.29%
CHEMBL237	P41145	Kappa opioid receptor	88.22%	98.10%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.30%	96.37%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.22%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.90%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.49%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.05%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.69%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.63%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.55%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.79%	94.66%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.29%	82.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.80%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.79%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.55%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.15%	96.21%
CHEMBL3524	P56524	Histone deacetylase 4	83.04%	92.97%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.07%	97.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.62%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	81.45%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.37%	96.90%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.25%	95.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.10%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.91%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.88%	92.32%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.86%	97.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.82%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	80.61%	94.73%

Plants that contains it

• Ipomoea tricolor

Cross-Links

• PubChem: 101711076
• LOTUS: LTS0207460
• wikiData: Q105200193