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Tunicyclin D

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 33eea9c8-dcb8-44b6-89a9-444e16ee07ef
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,9S,12S,15S,21S,24S,27S)-9-[(2S)-butan-2-yl]-21-(1H-imidazol-5-ylmethyl)-24-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26-octaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60N12O9/c1-5-24(4)37-44(65)56-15-9-13-33(56)43(64)55-14-8-12-32(55)41(62)51-29(16-25-19-47-28-11-7-6-10-27(25)28)39(60)50-30(17-26-20-46-22-49-26)38(59)48-21-35(58)53-36(23(2)3)42(63)52-31(18-34(45)57)40(61)54-37/h6-7,10-11,19-20,22-24,29-33,36-37,47H,5,8-9,12-18,21H2,1-4H3,(H2,45,57)(H,46,49)(H,48,59)(H,50,60)(H,51,62)(H,52,63)(H,53,58)(H,54,61)/t24-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChI Key RXDUUZAJNVJIAD-LIDFJZNPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60N12O9
Molecular Weight 901.00 g/mol
Exact Mass 900.46062154 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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CHEBI:70209
CHEMBL1651120
Q27138549

2D Structure

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2D Structure of Tunicyclin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9554 95.54%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4647 46.47%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.9223 92.23%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.8508 85.08%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.9222 92.22%
CYP2C9 inhibition - 0.7281 72.81%
CYP2C19 inhibition - 0.8005 80.05%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.8367 83.67%
CYP2C8 inhibition + 0.7390 73.90%
CYP inhibitory promiscuity - 0.8368 83.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6577 65.77%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8913 89.13%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5689 56.89%
Acute Oral Toxicity (c) III 0.5781 57.81%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding + 0.6131 61.31%
Thyroid receptor binding + 0.6026 60.26%
Glucocorticoid receptor binding - 0.4772 47.72%
Aromatase binding + 0.6385 63.85%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.6850 68.50%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.59% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.69% 96.31%
CHEMBL4071 P08311 Cathepsin G 95.76% 94.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.75% 88.56%
CHEMBL2443 P49862 Kallikrein 7 95.69% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.65% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.13% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.26% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.61% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 93.48% 98.59%
CHEMBL3524 P56524 Histone deacetylase 4 93.45% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 92.84% 99.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.71% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.64% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.12% 97.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.91% 83.10%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 89.86% 96.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.74% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.69% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 84.90% 94.75%
CHEMBL2535 P11166 Glucose transporter 84.84% 98.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.80% 93.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.67% 89.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.17% 99.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.14% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.78% 91.81%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.63% 91.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.34% 90.17%
CHEMBL4208 P20618 Proteasome component C5 80.75% 90.00%

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.
Psammosilene tunicoides

Cross-Links

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PubChem 50906290
LOTUS LTS0062487
wikiData Q27138549