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methyl (7S)-7-acetyloxy-7-[(1R,2S)-2-hydroxy-4-iodo-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoate

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 4f6060da-b7bf-4b2a-aa75-792df6409a9e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives
IUPAC Name methyl (7S)-7-acetyloxy-7-[(1R,2S)-2-hydroxy-4-iodo-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILES (Canonical) CCCCCC=CCC1(C=C(C(=O)C1C(C=CCCCC(=O)OC)OC(=O)C)I)O
SMILES (Isomeric) CCCCCC=CC[C@]1(C=C(C(=O)[C@@H]1[C@H](C=CCCCC(=O)OC)OC(=O)C)I)O
InChI InChI=1S/C23H33IO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/t19-,21-,23+/m0/s1
InChI Key PHLDSBOKGDMUEL-IEIRFRATSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H33IO6
Molecular Weight 532.40 g/mol
Exact Mass 532.13219 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (7S)-7-acetyloxy-7-[(1R,2S)-2-hydroxy-4-iodo-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 - 0.6623 66.23%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7355 73.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7789 77.89%
OATP1B3 inhibitior + 0.9098 90.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.5732 57.32%
CYP3A4 substrate + 0.6270 62.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8995 89.95%
CYP3A4 inhibition - 0.9033 90.33%
CYP2C9 inhibition - 0.7458 74.58%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.8590 85.90%
CYP2C8 inhibition + 0.5421 54.21%
CYP inhibitory promiscuity - 0.9634 96.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7652 76.52%
Carcinogenicity (trinary) Non-required 0.6332 63.32%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.5491 54.91%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4481 44.81%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.8017 80.17%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5280 52.80%
Acute Oral Toxicity (c) III 0.4159 41.59%
Estrogen receptor binding + 0.6637 66.37%
Androgen receptor binding - 0.5807 58.07%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7755 77.55%
Aromatase binding - 0.5332 53.32%
PPAR gamma - 0.5934 59.34%
Honey bee toxicity - 0.9006 90.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.9918 99.18%

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 97.58% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.63% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.70% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.07% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 93.82% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.22% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.89% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.82% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.84% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.37% 95.50%
CHEMBL240 Q12809 HERG 86.00% 89.76%
CHEMBL299 P17252 Protein kinase C alpha 85.60% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 85.29% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.17% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.21% 91.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.72% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 83.18% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.75% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.13% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.50% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 80.40% 94.73%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.18% 80.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162923448
LOTUS LTS0176463
wikiData Q105209040