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Thiopeptin B

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 e72cbd31-6c79-4420-ac1d-4993780c70b1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[[2-[(11E)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical) CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O
SMILES (Isomeric) C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O
InChI InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14+
InChI Key XLCGNZQPUQXSOY-JAVCYFNSSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C71H84N18O18S6
Molecular Weight 1669.90 g/mol
Exact Mass 1668.4535249 g/mol
Topological Polar Surface Area (TPSA) 710.00 Ų
XlogP -1.10
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 31
H-Bond Donor 18
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thiopeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5850 58.50%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5531 55.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8000 80.00%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8631 86.31%
CYP3A4 substrate + 0.7634 76.34%
CYP2C9 substrate - 0.8040 80.40%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition - 0.6996 69.96%
CYP2C9 inhibition - 0.7527 75.27%
CYP2C19 inhibition - 0.7208 72.08%
CYP2D6 inhibition - 0.8851 88.51%
CYP1A2 inhibition - 0.7828 78.28%
CYP2C8 inhibition + 0.8724 87.24%
CYP inhibitory promiscuity + 0.5765 57.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5431 54.31%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7573 75.73%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7098 70.98%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8122 81.22%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8662 86.62%
Acute Oral Toxicity (c) III 0.5808 58.08%
Estrogen receptor binding - 0.5635 56.35%
Androgen receptor binding + 0.8044 80.44%
Thyroid receptor binding + 0.8327 83.27%
Glucocorticoid receptor binding + 0.8861 88.61%
Aromatase binding + 0.8049 80.49%
PPAR gamma + 0.8497 84.97%
Honey bee toxicity - 0.6028 60.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9691 96.91%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.29% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.11% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 98.94% 95.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.80% 93.03%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 97.68% 87.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.17% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.03% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.41% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.38% 99.23%
CHEMBL3012 Q13946 Phosphodiesterase 7A 93.17% 99.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.14% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 92.68% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.62% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.66% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.86% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.78% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.04% 96.38%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.53% 88.42%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 89.17% 92.50%
CHEMBL2581 P07339 Cathepsin D 88.91% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.38% 81.11%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.24% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.97% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.66% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.38% 89.34%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.46% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.39% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.36% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.29% 93.10%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.66% 80.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.98% 92.29%
CHEMBL5028 O14672 ADAM10 83.81% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.61% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.76% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.65% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.58% 96.90%
CHEMBL230 P35354 Cyclooxygenase-2 81.83% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 81.15% 91.19%
CHEMBL3837 P07711 Cathepsin L 80.95% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.89% 95.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.05% 95.00%

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 16132295
LOTUS LTS0257549
wikiData Q105329877