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Keratinimicin A

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 f8193960-2ab0-4831-96b2-2931b1d1722b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
SMILES (Canonical) CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=C(C=C2C=C9)Cl)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)O)O)O)O)OC1=CC=C(C=C1)C(C(C(=O)NC(C(=O)N7)CC1=CC=CC=C1)NC(=O)C(C1=CC(=C(C=C1)O)Cl)N)O)O)C(=O)O)N)OC
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=C(C=C2C=C9)Cl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OC1=CC=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N7)CC1=CC=CC=C1)NC(=O)[C@@H](C1=CC(=C(C=C1)O)Cl)N)O)O)C(=O)O)N)OC
InChI InChI=1S/C83H90Cl2N8O34/c1-29-69(117-2)42(86)26-52(118-29)124-70-34-12-17-46(41(85)21-34)120-49-23-35-22-48(71(49)125-83-72(65(104)62(101)51(28-95)123-83)126-82-68(107)64(103)66(105)80(116)127-82)119-37-13-8-31(9-14-37)60(99)58(92-74(109)54(87)32-10-16-45(98)40(84)20-32)77(112)88-43(18-30-6-4-3-5-7-30)73(108)89-56(35)76(111)90-55-33-11-15-44(97)38(19-33)53-39(57(79(114)115)91-78(113)59(70)93-75(55)110)24-36(96)25-47(53)121-81-67(106)63(102)61(100)50(27-94)122-81/h3-17,19-25,29,42-43,50-52,54-70,72,80-83,94-107,116H,18,26-28,86-87H2,1-2H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t29-,42-,43-,50+,51+,52-,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,64+,65-,66+,67-,68+,69-,70+,72+,80+,81-,82+,83-/m0/s1
InChI Key GIBCRXPUTXELLK-DXCYXDMHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C83H90Cl2N8O34
Molecular Weight 1814.50 g/mol
Exact Mass 1812.4936473 g/mol
Topological Polar Surface Area (TPSA) 669.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 35
H-Bond Donor 24
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Keratinimicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6228 62.28%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Nucleus 0.6800 68.00%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9379 93.79%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8484 84.84%
CYP3A4 substrate + 0.7627 76.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.7916 79.16%
CYP2C9 inhibition - 0.8197 81.97%
CYP2C19 inhibition - 0.8065 80.65%
CYP2D6 inhibition - 0.8939 89.39%
CYP1A2 inhibition - 0.8456 84.56%
CYP2C8 inhibition + 0.8706 87.06%
CYP inhibitory promiscuity - 0.6645 66.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4738 47.38%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7954 79.54%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7574 75.74%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5663 56.63%
skin sensitisation - 0.8714 87.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6506 65.06%
Acute Oral Toxicity (c) III 0.6599 65.99%
Estrogen receptor binding + 0.6089 60.89%
Androgen receptor binding + 0.7591 75.91%
Thyroid receptor binding + 0.7691 76.91%
Glucocorticoid receptor binding + 0.8137 81.37%
Aromatase binding + 0.7258 72.58%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.6014 60.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity - 0.5897 58.97%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.77% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 98.91% 97.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.95% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.08% 99.15%
CHEMBL4208 P20618 Proteasome component C5 95.01% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.55% 92.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.06% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.01% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.38% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.18% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.51% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.09% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.37% 97.33%
CHEMBL236 P41143 Delta opioid receptor 87.04% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.68% 89.50%
CHEMBL226 P30542 Adenosine A1 receptor 86.33% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.98% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.66% 94.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.15% 98.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.10% 89.44%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.50% 96.95%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.41% 95.48%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.38% 86.92%
CHEMBL242 Q92731 Estrogen receptor beta 83.35% 98.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.81% 85.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.59% 95.58%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.56% 89.67%
CHEMBL204 P00734 Thrombin 81.47% 96.01%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.78% 89.62%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.75% 95.48%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.72% 96.47%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.37% 96.00%
CHEMBL3384 Q16512 Protein kinase N1 80.18% 80.71%

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 146683560
LOTUS LTS0229754
wikiData Q105008838