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3-[2-[[5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid

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 adcb68c3-d3e4-47c9-81f1-a0b02523d8b3
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid
SMILES (Canonical) CC=C1C(C(=O)NC1CC2=NC(C(=C2C)CCC(=O)O)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)OC)C
SMILES (Isomeric) CC=C1C(C(=O)NC1CC2=NC(C(=C2C)CCC(=O)O)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)OC)C
InChI InChI=1S/C34H44N4O6/c1-8-21-20(6)33(42)38-28(21)15-26-18(4)23(10-12-31(39)40)29(36-26)16-30-24(11-13-32(41)44-7)19(5)25(35-30)14-27-17(3)22(9-2)34(43)37-27/h8-9,20,27-29,35H,2,10-16H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)
InChI Key XTNZLKUYDIUWHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44N4O6
Molecular Weight 604.70 g/mol
Exact Mass 604.32608514 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8216 82.16%
Caco-2 - 0.8517 85.17%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6592 65.92%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.7855 78.55%
OATP1B3 inhibitior - 0.2187 21.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9060 90.60%
P-glycoprotein inhibitior + 0.7710 77.10%
P-glycoprotein substrate + 0.7605 76.05%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate + 0.6112 61.12%
CYP2D6 substrate - 0.9018 90.18%
CYP3A4 inhibition - 0.5533 55.33%
CYP2C9 inhibition - 0.5812 58.12%
CYP2C19 inhibition - 0.7544 75.44%
CYP2D6 inhibition - 0.8692 86.92%
CYP1A2 inhibition - 0.5792 57.92%
CYP2C8 inhibition + 0.7359 73.59%
CYP inhibitory promiscuity - 0.8253 82.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9253 92.53%
Carcinogenicity (trinary) Non-required 0.6361 63.61%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7686 76.86%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.8108 81.08%
Human Ether-a-go-go-Related Gene inhibition - 0.7094 70.94%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5271 52.71%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7611 76.11%
Acute Oral Toxicity (c) III 0.5653 56.53%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.7138 71.38%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.6819 68.19%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.6143 61.43%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9474 94.74%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.73% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.77% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.06% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 87.95% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.68% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.06% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 86.48% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.74% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.24% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 84.43% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.18% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.15% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.53% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.14% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.09% 91.11%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 80.73% 89.76%

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 163002334
LOTUS LTS0226197
wikiData Q105341724