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Taiwachelin

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 4e8ca37a-c0a4-4324-98a1-9dc278d199d1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-4-[[(2R,3R)-1-[[(2S)-3-carboxy-1-[[(2R)-5-[hydroxy-[(3S)-3-hydroxybutanoyl]amino]-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H70N8O18/c1-4-5-6-7-8-9-10-11-12-17-29(53)46-33(34(57)41(64)65)39(62)47-32(24(3)52)38(61)44-27(21-31(55)56)36(59)42-25(15-13-18-48(66)30(54)20-23(2)51)35(58)45-28(22-50)37(60)43-26-16-14-19-49(67)40(26)63/h23-28,32-34,50-52,57,66-67H,4-22H2,1-3H3,(H,42,59)(H,43,60)(H,44,61)(H,45,58)(H,46,53)(H,47,62)(H,55,56)(H,64,65)/t23-,24+,25+,26-,27-,28-,32+,33-,34-/m0/s1
InChI Key DSEHLJGXEXFDGA-UVWMAGHCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70N8O18
Molecular Weight 963.00 g/mol
Exact Mass 962.48080741 g/mol
Topological Polar Surface Area (TPSA) 411.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -3.11
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Taiwachelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6588 65.88%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6270 62.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8604 86.04%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7854 78.54%
P-glycoprotein inhibitior + 0.7375 73.75%
P-glycoprotein substrate + 0.7843 78.43%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7740 77.40%
CYP2C9 inhibition - 0.8345 83.45%
CYP2C19 inhibition - 0.8285 82.85%
CYP2D6 inhibition - 0.8666 86.66%
CYP1A2 inhibition - 0.8867 88.67%
CYP2C8 inhibition + 0.4917 49.17%
CYP inhibitory promiscuity - 0.9795 97.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5318 53.18%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4449 44.49%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5916 59.16%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8366 83.66%
Acute Oral Toxicity (c) III 0.6192 61.92%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.6246 62.46%
Thyroid receptor binding + 0.5196 51.96%
Glucocorticoid receptor binding + 0.5422 54.22%
Aromatase binding + 0.6340 63.40%
PPAR gamma + 0.6950 69.50%
Honey bee toxicity - 0.8288 82.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5124 51.24%
Fish aquatic toxicity - 0.4064 40.64%

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 99.91% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL3468 P55210 Caspase-7 98.59% 95.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.21% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.50% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.57% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.54% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 95.94% 90.17%
CHEMBL3776 Q14790 Caspase-8 95.85% 97.06%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.85% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.49% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.21% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.07% 92.12%
CHEMBL3629 P68400 Casein kinase II alpha 94.71% 98.89%
CHEMBL4801 P29466 Caspase-1 94.39% 96.85%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.93% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.66% 91.81%
CHEMBL2334 P42574 Caspase-3 93.52% 98.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.72% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.46% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.23% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.03% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 91.90% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.79% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 89.33% 89.63%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.93% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.73% 97.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.39% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 88.19% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 88.07% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 87.36% 92.97%
CHEMBL340 P08684 Cytochrome P450 3A4 87.13% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.81% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.56% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.90% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.47% 95.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.15% 96.11%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.97% 95.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.82% 94.45%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.28% 82.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.18% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.79% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.55% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.34% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.74% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.47% 94.33%
CHEMBL2474 P53582 Methionine aminopeptidase 1 82.31% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.18% 90.24%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.07% 98.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.07% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 81.96% 98.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.79% 96.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.77% 82.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.76% 97.29%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 81.73% 97.43%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.47% 92.32%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.91% 98.05%
CHEMBL220 P22303 Acetylcholinesterase 80.88% 94.45%
CHEMBL5028 O14672 ADAM10 80.75% 97.50%

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 71492379
LOTUS LTS0152814
wikiData Q104987802