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Trichobrachin-IB

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 14a7d0f8-fb37-422a-b5f3-193977c02313
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H140N22O24/c1-27-82(26,73(127)93-46(30-33-51(83)106)60(113)92-48(66(119)120)32-35-53(85)108)103-72(126)80(22,23)102-64(117)55(40(4)5)94-63(116)50-29-28-36-104(50)74(128)81(24,25)100-62(115)49(37-39(2)3)90-54(109)38-86-67(121)75(12,13)101-65(118)56(41(6)7)95-71(125)79(20,21)99-61(114)47(31-34-52(84)107)91-57(110)42(8)87-69(123)77(16,17)97-59(112)44(10)89-70(124)78(18,19)98-58(111)43(9)88-68(122)76(14,15)96-45(11)105/h39-44,46-50,55-56H,27-38H2,1-26H3,(H2,83,106)(H2,84,107)(H2,85,108)(H,86,121)(H,87,123)(H,88,122)(H,89,124)(H,90,109)(H,91,110)(H,92,113)(H,93,127)(H,94,116)(H,95,125)(H,96,105)(H,97,112)(H,98,111)(H,99,114)(H,100,115)(H,101,118)(H,102,117)(H,103,126)(H,119,120)
InChI Key HERGFUOOBTVURT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C82H140N22O24
Molecular Weight 1818.10 g/mol
Exact Mass 1817.04108342 g/mol
Topological Polar Surface Area (TPSA) 711.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -5.68
H-Bond Acceptor 23
H-Bond Donor 22
Rotatable Bonds 51

Synonyms

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RefChem:191056
2-((1-Hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((hydroxy(1-(2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-4-(C-hydroxycarbonimidoyl)butylidene)amino)-2-methylpropylidene)amino)-3-methylbutylidene)amino)-2-methylpropylidene)amino)ethylidene)amino)-4-methylpentylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-3-methylbutylidene)amino)-2-methylpropylidene)amino)-2-methylbutylidene)amino)-4-(C-hydroxycarbonimidoyl)butylidene)amino)-4-(C-hydroxycarbonimidoyl)butanoate
2-((2-((2-((2-((2-((1-(2-((2-((2-((2-((2-((2-((2-(2-((2-(2-((2-(2-((2-acetamido-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)-2-methylbutanoyl)amino)-5-amino-5-oxopentanoyl)amino)-5-amino-5-oxopentanoic acid
2-[(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate
2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoic acid
CHEBI:199667

2D Structure

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2D Structure of Trichobrachin-IB

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6394 63.94%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.6230 62.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8447 84.47%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate + 0.6058 60.58%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7873 78.73%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.7560 75.60%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.9044 90.44%
CYP2C8 inhibition + 0.6537 65.37%
CYP inhibitory promiscuity - 0.9734 97.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6120 61.20%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7959 79.59%
Skin corrosion - 0.9060 90.60%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6944 69.44%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6948 69.48%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8147 81.47%
Acute Oral Toxicity (c) III 0.6433 64.33%
Estrogen receptor binding - 0.5300 53.00%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.7520 75.20%
Glucocorticoid receptor binding + 0.8160 81.60%
Aromatase binding + 0.7974 79.74%
PPAR gamma + 0.7983 79.83%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5176 51.76%
Fish aquatic toxicity + 0.6809 68.09%

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
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 99.78% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.18% 95.17%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.90% 98.94%
CHEMBL3837 P07711 Cathepsin L 98.84% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.79% 93.56%
CHEMBL236 P41143 Delta opioid receptor 98.53% 99.35%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.38% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 98.31% 98.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 96.57% 99.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.18% 96.47%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 96.15% 92.38%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.41% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 95.12% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 95.12% 100.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 95.09% 83.14%
CHEMBL4801 P29466 Caspase-1 94.49% 96.85%
CHEMBL1914 P06276 Butyrylcholinesterase 94.35% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 94.23% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 94.14% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.90% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.69% 87.16%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 93.40% 96.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.31% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.01% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.50% 97.14%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.05% 96.67%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.40% 93.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.94% 91.11%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 90.88% 92.80%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.42% 96.28%
CHEMBL3176 O43603 Galanin receptor 2 90.37% 98.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.13% 97.23%
CHEMBL230 P35354 Cyclooxygenase-2 90.11% 89.63%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 90.06% 81.29%
CHEMBL4123 P30989 Neurotensin receptor 1 89.95% 96.67%
CHEMBL221 P23219 Cyclooxygenase-1 89.90% 90.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.73% 83.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.56% 96.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 89.24% 97.43%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.05% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.93% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.85% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.82% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.22% 82.69%
CHEMBL206 P03372 Estrogen receptor alpha 88.17% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.91% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.73% 94.66%
CHEMBL3234 P08631 Tyrosine-protein kinase HCK 87.72% 88.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 87.01% 97.50%
CHEMBL274 P51681 C-C chemokine receptor type 5 86.35% 98.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.02% 97.25%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.96% 92.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.90% 97.64%
CHEMBL283 P08254 Matrix metalloproteinase 3 85.83% 97.29%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.67% 90.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.66% 94.45%
CHEMBL3018 Q9Y5Y6 Matriptase 84.79% 98.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.58% 97.29%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.50% 96.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.12% 94.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.11% 93.10%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.96% 94.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.87% 88.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.82% 100.00%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 83.63% 82.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.42% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.13% 82.38%
CHEMBL249 P25103 Neurokinin 1 receptor 82.92% 99.17%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 82.87% 95.27%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.69% 88.81%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.68% 98.05%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.99% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.92% 95.89%
CHEMBL3776 Q14790 Caspase-8 81.66% 97.06%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.31% 86.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.66% 96.90%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.58% 96.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.53% 92.12%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.20% 95.50%

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 139583780
LOTUS LTS0206977
wikiData Q75067385