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Punaglandin 2

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 c23bc783-046a-4f5a-a55a-22f7eb528eb3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives
IUPAC Name methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILES (Canonical) CCCCCC=CCC1(C=C(C(=O)C1C(C(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)O
SMILES (Isomeric) CCCCC/C=C\C[C@]1(C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)O
InChI InChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
InChI Key JJPYFSVYYQRFTK-BWCUSQEASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H39ClO10
Molecular Weight 559.00 g/mol
Exact Mass 558.2231751 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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methyl 5S,6R,7R-triacetoxy-9-oxo-10-chloro-12S-hydroxy-10Z,14Z-prostadienoate-cyclo[8R,12S]
LMFA03120029
CHEMBL291597
CHEBI:186276
methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

2D Structure

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2D Structure of Punaglandin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.7331 73.31%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7518 75.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7946 79.46%
OATP1B3 inhibitior + 0.8402 84.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.8491 84.91%
P-glycoprotein substrate + 0.6296 62.96%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9013 90.13%
CYP3A4 inhibition - 0.8707 87.07%
CYP2C9 inhibition - 0.8035 80.35%
CYP2C19 inhibition - 0.8155 81.55%
CYP2D6 inhibition - 0.8905 89.05%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition + 0.5547 55.47%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7639 76.39%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9451 94.51%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7934 79.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6458 64.58%
Acute Oral Toxicity (c) III 0.4847 48.47%
Estrogen receptor binding + 0.6889 68.89%
Androgen receptor binding + 0.5378 53.78%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7900 79.00%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.5950 59.50%
Honey bee toxicity - 0.8300 83.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6831 68.31%
Fish aquatic toxicity + 0.9887 98.87%

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 98.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.90% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.43% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.86% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.51% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.43% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.02% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.44% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.30% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 86.68% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.92% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.54% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.45% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.26% 92.88%
CHEMBL299 P17252 Protein kinase C alpha 83.60% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.15% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.66% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.30% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.96% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.29% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.24% 92.08%

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.
There are no matching plants.

Cross-Links

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PubChem 5283244
LOTUS LTS0094260
wikiData Q76293857