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methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

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 1fc96c7e-d4de-4e72-9a83-202f7c6c4c9b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
SMILES (Canonical) CCCCCCCCCCC=CCCCCCC1(C(C(C(=O)O1)CN2C(CCC2=O)C(=O)OC)O)C
SMILES (Isomeric) CCCCCCCCCC/C=C/CCCCC[C@@]1([C@H]([C@@H](C(=O)O1)CN2[C@H](CCC2=O)C(=O)OC)O)C
InChI InChI=1S/C29H49NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(2)26(32)23(27(33)36-29)22-30-24(28(34)35-3)19-20-25(30)31/h13-14,23-24,26,32H,4-12,15-22H2,1-3H3/b14-13+/t23-,24+,26-,29+/m0/s1
InChI Key HOIXMWRSFMLYHV-FXGPQLTBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49NO6
Molecular Weight 507.70 g/mol
Exact Mass 507.35598828 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6659 66.59%
Caco-2 - 0.6828 68.28%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5419 54.19%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8000 80.00%
OATP1B3 inhibitior + 0.9103 91.03%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9264 92.64%
P-glycoprotein inhibitior + 0.6809 68.09%
P-glycoprotein substrate + 0.5306 53.06%
CYP3A4 substrate + 0.6759 67.59%
CYP2C9 substrate - 0.8582 85.82%
CYP2D6 substrate - 0.8815 88.15%
CYP3A4 inhibition - 0.7893 78.93%
CYP2C9 inhibition - 0.8744 87.44%
CYP2C19 inhibition - 0.8612 86.12%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.8986 89.86%
CYP2C8 inhibition + 0.4451 44.51%
CYP inhibitory promiscuity - 0.9174 91.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5174 51.74%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.8237 82.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4895 48.95%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.7521 75.21%
Acute Oral Toxicity (c) III 0.6688 66.88%
Estrogen receptor binding + 0.7514 75.14%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding - 0.6110 61.10%
Glucocorticoid receptor binding + 0.7093 70.93%
Aromatase binding - 0.5961 59.61%
PPAR gamma - 0.5690 56.90%
Honey bee toxicity - 0.9025 90.25%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.8037 80.37%
Fish aquatic toxicity + 0.7914 79.14%

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 98.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.64% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.19% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.15% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.82% 95.71%
CHEMBL3891 P07384 Calpain 1 88.87% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.75% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.10% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.99% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.51% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 85.16% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.51% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.07% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.83% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.24% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.19% 91.81%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.17% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.10% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.65% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.55% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 82.34% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.23% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.87% 86.67%
CHEMBL221 P23219 Cyclooxygenase-1 80.83% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.10% 89.00%

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 162951906
LOTUS LTS0179363
wikiData Q105031301