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3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methylpyrrol-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 e34e537a-d017-4462-a070-83704f73b872
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Bilirubins
IUPAC Name 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1
InChI Key NKCBCVIFPXGHAV-WAVSMFBNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40N4O6
Molecular Weight 588.70 g/mol
Exact Mass 588.29478501 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methylpyrrol-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 + 0.8862 88.62%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7550 75.50%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.7855 78.55%
OATP1B3 inhibitior - 0.2494 24.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.7638 76.38%
P-glycoprotein substrate + 0.7016 70.16%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate + 0.6216 62.16%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.7162 71.62%
CYP2C9 inhibition - 0.5255 52.55%
CYP2C19 inhibition - 0.7433 74.33%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.5565 55.65%
CYP2C8 inhibition + 0.6910 69.10%
CYP inhibitory promiscuity - 0.8029 80.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8825 88.25%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9206 92.06%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5702 57.02%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8191 81.91%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8182 81.82%
Acute Oral Toxicity (c) III 0.5826 58.26%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding + 0.7233 72.33%
Thyroid receptor binding + 0.6059 60.59%
Glucocorticoid receptor binding + 0.5902 59.02%
Aromatase binding + 0.6012 60.12%
PPAR gamma + 0.6493 64.93%
Honey bee toxicity - 0.7641 76.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9461 94.61%

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
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 98.27% 83.57%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.76% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.69% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.34% 90.08%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.49% 92.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.81% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.61% 97.25%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.67% 91.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.74% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 83.63% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.35% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.00% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.03% 99.17%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 81.76% 85.40%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.68% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.24% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.04% 91.11%

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 5289130
LOTUS LTS0167672
wikiData Q105180448