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2-[[15-Butan-2-yl-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]butanedioic 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 a04cfbc4-8541-4c38-9d50-80d182a7436e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[15-butan-2-yl-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]butanedioic acid
SMILES (Canonical) CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6
SMILES (Isomeric) CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O)N=C6
InChI InChI=1S/C52H73N15O13/c1-7-25(6)41-49(77)63-35-18-29-28-11-10-26(40(24(4)5)42(66-45(73)31-12-13-37(68)58-31)50(78)62-33(15-23(2)3)48(76)65-41)16-32(28)60-43(29)67-21-27(57-22-67)17-34(46(74)64-36(51(79)80)19-39(70)71)59-38(69)20-56-44(72)30(61-47(35)75)9-8-14-55-52(53)54/h10-11,16,21-25,30-31,33-36,40-42,60H,7-9,12-15,17-20H2,1-6H3,(H,56,72)(H,58,68)(H,59,69)(H,61,75)(H,62,78)(H,63,77)(H,64,74)(H,65,76)(H,66,73)(H,70,71)(H,79,80)(H4,53,54,55)
InChI Key GESKFTDVBXTUFT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H73N15O13
Molecular Weight 1116.20 g/mol
Exact Mass 1115.55122744 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -2.30
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[15-Butan-2-yl-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]butanedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9008 90.08%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4063 40.63%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8051 80.51%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.7209 72.09%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.8714 87.14%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.9331 93.31%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.7998 79.98%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.8142 81.42%
CYP2C8 inhibition + 0.8424 84.24%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6141 61.41%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7698 76.98%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6421 64.21%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7410 74.10%
Acute Oral Toxicity (c) III 0.5218 52.18%
Estrogen receptor binding + 0.7397 73.97%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.5547 55.47%
Aromatase binding + 0.6975 69.75%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8183 81.83%

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 99.99% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.57% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.19% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 98.31% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.44% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.24% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 96.08% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.97% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.03% 88.56%
CHEMBL220 P22303 Acetylcholinesterase 94.81% 94.45%
CHEMBL2535 P11166 Glucose transporter 94.71% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.20% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.11% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 93.72% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.54% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.94% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.90% 97.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.28% 95.89%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 92.22% 88.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.56% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.12% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.54% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.96% 96.47%
CHEMBL1781 P11387 DNA topoisomerase I 88.36% 97.00%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 88.13% 94.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.96% 86.33%
CHEMBL4071 P08311 Cathepsin G 87.66% 94.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.54% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 86.07% 80.71%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.83% 87.16%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.67% 99.09%
CHEMBL4208 P20618 Proteasome component C5 84.59% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 83.61% 97.15%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.12% 95.56%
CHEMBL2443 P49862 Kallikrein 7 82.55% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.44% 93.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.37% 83.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.20% 97.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.17% 90.24%

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.
Celosia argentea

Cross-Links

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PubChem 73999192
LOTUS LTS0089791
wikiData Q105007309