Purgin III

Details

• Internal ID: 86854e69-8e44-488f-bbdc-bcb7c0ba28f9
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-5-hexanoyloxy-3-hydroxy-6-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-5-hexanoyloxy-3-hydroxy-6-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)CO)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)CCCCC)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)CO)OC(=O)CCCCCCCCCC(CCCCC)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)C)OC(=O)CCCCC)OC(=O)C=CC1=CC=CC=C1)O)OC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCC)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)CO)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCCCC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)OC(=O)/C=C/C1=CC=CC=C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC)O)O)O)O
• InChI: InChI=1S/C142H228O54/c1-13-19-25-27-31-39-57-71-99(151)187-131-129(195-134-111(163)106(158)103(155)91(77-143)177-134)121(191-136-115(167)124(184-101(153)75-73-87-59-49-43-50-60-87)119(83(9)170-136)181-95(147)67-47-23-17-5)85(11)173-141(131)189-117-81(7)169-133(112(164)109(117)161)193-126-107(159)104(156)92(78-144)178-139(126)175-89(63-45-21-15-3)65-53-37-33-29-35-41-55-69-97(149)183-123-94(80-146)180-135(113(165)110(123)162)196-130-122(192-137-116(168)125(185-102(154)76-74-88-61-51-44-52-62-88)120(84(10)171-137)182-96(148)68-48-24-18-6)86(12)174-142(132(130)188-100(152)72-58-40-32-28-26-20-14-2)190-118-82(8)172-138-128(114(118)166)186-98(150)70-56-42-36-30-34-38-54-66-90(64-46-22-16-4)176-140-127(194-138)108(160)105(157)93(79-145)179-140/h43-44,49-52,59-62,73-76,81-86,89-94,103-146,155-168H,13-42,45-48,53-58,63-72,77-80H2,1-12H3/b75-73+,76-74+/t81-,82-,83-,84-,85-,86-,89-,90-,91+,92+,93+,94+,103+,104+,105+,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126+,127+,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-/m0/s1
• InChI Key: RIGNHXXJJDXLEF-COBCPTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄₂H₂₂₈O₅₄
• Molecular Weight: 2799.30 g/mol
• Exact Mass: 2798.5128515 g/mol
• Topological Polar Surface Area (TPSA): 759.00 Ų
• XlogP: 18.10

Synonyms

• CHEMBL2336637

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	99.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.28%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.60%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.09%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.08%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.99%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.67%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.48%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.46%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.30%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.86%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.84%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.43%	94.08%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.30%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	90.99%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	90.86%	92.97%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.47%	91.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.85%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.63%	96.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.31%	96.47%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.27%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.01%	92.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.91%	94.62%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.27%	85.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL5028	O14672	ADAM10	81.90%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.31%	97.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.11%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Ipomoea purga

Cross-Links

• PubChem: 71720092
• LOTUS: LTS0199404
• wikiData: Q105236841