PlantaeDB Logo
Login Sign-up

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-carboxylic 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

Top
Internal ID 0744cb8a-1a78-4c49-9789-c3bd40ba57e5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 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-carboxylic 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)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)O)N=C6
InChI InChI=1S/C48H68N14O10/c1-7-24(6)38-45(69)59-33-18-28-27-11-10-25(37(23(4)5)39(61-42(66)30-12-13-35(63)54-30)46(70)58-32(15-22(2)3)44(68)60-38)16-31(27)56-40(28)62-20-26(53-21-62)17-34(47(71)72)55-36(64)19-52-41(65)29(57-43(33)67)9-8-14-51-48(49)50/h10-11,16,20-24,29-30,32-34,37-39,56H,7-9,12-15,17-19H2,1-6H3,(H,52,65)(H,54,63)(H,55,64)(H,57,67)(H,58,70)(H,59,69)(H,60,68)(H,61,66)(H,71,72)(H4,49,50,51)
InChI Key NIMQPJBOBGSCJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H68N14O10
Molecular Weight 1001.10 g/mol
Exact Mass 1000.52428442 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -1.26
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 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-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9425 94.25%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3828 38.28%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.7209 72.09%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate + 0.8785 87.85%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.9483 94.83%
CYP2C9 inhibition - 0.8149 81.49%
CYP2C19 inhibition - 0.7781 77.81%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.8113 81.13%
CYP2C8 inhibition + 0.8367 83.67%
CYP inhibitory promiscuity - 0.9570 95.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6808 68.08%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6553 65.53%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7881 78.81%
Acute Oral Toxicity (c) III 0.5509 55.09%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7205 72.05%
Thyroid receptor binding + 0.5953 59.53%
Glucocorticoid receptor binding - 0.4659 46.59%
Aromatase binding + 0.6898 68.98%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8509 85.09%

Targets

Top

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 99.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.33% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 97.97% 94.45%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.74% 90.24%
CHEMBL2535 P11166 Glucose transporter 96.38% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.64% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.70% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.63% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.23% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.67% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 91.22% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 91.14% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.11% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.00% 90.08%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 90.93% 99.09%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 90.32% 87.16%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.33% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.74% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.36% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.83% 96.00%
CHEMBL3384 Q16512 Protein kinase N1 87.64% 80.71%
CHEMBL4071 P08311 Cathepsin G 87.41% 94.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.99% 93.99%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.71% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.39% 97.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.95% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.89% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.60% 90.24%
CHEMBL1781 P11387 DNA topoisomerase I 85.34% 97.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.20% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.18% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.72% 100.00%
CHEMBL2443 P49862 Kallikrein 7 83.51% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.39% 93.10%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 82.04% 94.36%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.52% 88.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.49% 83.10%
CHEMBL1628481 P35414 Apelin receptor 81.26% 97.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.16% 91.79%
CHEMBL4208 P20618 Proteasome component C5 80.92% 90.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.88% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.45% 100.00%

Plants that contains it

Top
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

Top
PubChem 74041766
LOTUS LTS0258445
wikiData Q105179893