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Purgin II

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 c555112a-675a-4fd3-a249-f47d0642dee8
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)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-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)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-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)C(C)CC)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)C(C)CC)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)[C@@H](C)CC)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)[C@@H](C)CC)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/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,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+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1
InChI Key KBURMVDNPRIDQL-RBNNPITQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C140H224O54
Molecular Weight 2771.20 g/mol
Exact Mass 2770.4815514 g/mol
Topological Polar Surface Area (TPSA) 759.00 Ų
XlogP 17.10
Atomic LogP (AlogP) 9.52
H-Bond Acceptor 54
H-Bond Donor 18
Rotatable Bonds 69

Synonyms

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CHEMBL2336636

2D Structure

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2D Structure of Purgin II

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 + 0.7967 79.67%
OATP1B3 inhibitior + 0.8262 82.62%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7973 79.73%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8893 88.93%
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 + 0.8308 83.08%
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 - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7541 75.41%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9334 93.34%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9482 94.82%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.7074 70.74%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.6692 66.92%
Glucocorticoid receptor binding + 0.8103 81.03%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.8296 82.96%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5664 56.64%
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 99.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.41% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.70% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.32% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.29% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 95.03% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.00% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.80% 83.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.54% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 93.34% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.89% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.55% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.85% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.73% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 90.54% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.81% 97.36%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.67% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.48% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.38% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.07% 96.37%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.58% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.36% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.89% 94.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.66% 96.25%
CHEMBL325 Q13547 Histone deacetylase 1 83.38% 95.92%
CHEMBL5028 O14672 ADAM10 83.36% 97.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.77% 92.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.23% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.81% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.70% 94.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.22% 97.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.08% 90.24%

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 71720744
LOTUS LTS0015289
wikiData Q105138533