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(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide

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 66c3d127-c7b0-4598-85c7-ed852b2a4e20
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H52N8O9/c1-23(2)11-12-25-16-26(13-14-33(25)51)38(55)31(22-50)47-35(53)20-45-40(57)37(24(3)4)48-36(54)21-44-39(56)32-10-7-15-49(32)41(58)30(46-34(52)18-42)17-27-19-43-29-9-6-5-8-28(27)29/h5-9,11,13-16,19,22,24,30-32,37-38,43,51,55H,10,12,17-18,20-21,42H2,1-4H3,(H,44,56)(H,45,57)(H,46,52)(H,47,53)(H,48,54)/t30-,31+,32-,37-,38+/m0/s1
InChI Key MZGWPVIVGCXMPX-QFXPHGGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H52N8O9
Molecular Weight 800.90 g/mol
Exact Mass 800.38572527 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide
Cyclo(glycyl-L-tryptophyl-L-prolylglycyl-L-valylglycyl-beta-hydroxy-3-(3-methyl-2-butenyl)-L-tyrosyl)

2D Structure

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2D Structure of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5554 55.54%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.8067 80.67%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9358 93.58%
P-glycoprotein inhibitior + 0.7567 75.67%
P-glycoprotein substrate + 0.8734 87.34%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.7861 78.61%
CYP3A4 inhibition - 0.7741 77.41%
CYP2C9 inhibition - 0.7284 72.84%
CYP2C19 inhibition - 0.6707 67.07%
CYP2D6 inhibition - 0.9003 90.03%
CYP1A2 inhibition - 0.8298 82.98%
CYP2C8 inhibition + 0.6831 68.31%
CYP inhibitory promiscuity - 0.7413 74.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6719 67.19%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8029 80.29%
Acute Oral Toxicity (c) III 0.6049 60.49%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.5838 58.38%
Glucocorticoid receptor binding + 0.5573 55.73%
Aromatase binding + 0.5916 59.16%
PPAR gamma + 0.7489 74.89%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9039 90.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.45% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 98.06% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.43% 85.14%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 97.14% 96.28%
CHEMBL4208 P20618 Proteasome component C5 96.91% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.58% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.13% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.98% 95.56%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 94.70% 98.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.56% 98.33%
CHEMBL2535 P11166 Glucose transporter 94.37% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 93.50% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.18% 90.24%
CHEMBL3837 P07711 Cathepsin L 92.93% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.08% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.20% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.38% 89.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.27% 95.58%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.19% 88.56%
CHEMBL1255126 O15151 Protein Mdm4 89.14% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.42% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.94% 96.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.68% 97.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.43% 99.15%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.50% 89.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.50% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.18% 91.19%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.92% 97.23%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.17% 96.67%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.32% 91.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.32% 95.83%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.15% 82.86%
CHEMBL3384 Q16512 Protein kinase N1 82.15% 80.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.64% 90.08%
CHEMBL1914 P06276 Butyrylcholinesterase 80.73% 95.00%
CHEMBL236 P41143 Delta opioid receptor 80.48% 99.35%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.27% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.16% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.06% 100.00%

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 192562
LOTUS LTS0114578
wikiData Q105175466