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Purgin Iii

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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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

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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
Atomic LogP (AlogP) 10.59
H-Bond Acceptor 54
H-Bond Donor 18
Rotatable Bonds 73

Synonyms

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CHEMBL2336637

2D Structure

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2D Structure of Purgin Iii

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6065 60.65%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7960 79.60%
OATP1B3 inhibitior + 0.8262 82.62%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7832 78.32%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition - 0.5518 55.18%
CYP2C9 inhibition - 0.9055 90.55%
CYP2C19 inhibition - 0.7932 79.32%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8523 85.23%
CYP2C8 inhibition + 0.8215 82.15%
CYP inhibitory promiscuity - 0.9439 94.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7173 71.73%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9334 93.34%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.7076 70.76%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.6667 66.67%
Glucocorticoid receptor binding + 0.8154 81.54%
Aromatase binding + 0.7063 70.63%
PPAR gamma + 0.8319 83.19%
Honey bee toxicity - 0.6685 66.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5764 57.64%
Fish aquatic toxicity + 0.9912 99.12%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ipomoea purga

Cross-Links

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PubChem 71720092
LOTUS LTS0199404
wikiData Q105236841