Keratinimicin B
| Internal ID | d7d1cca4-5aab-4bd9-9d5c-9594332f17e7 |
| 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]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H83Cl2N9O26/c1-30-63(95)44(81)27-54(108-30)114-70-66(98)65(97)53(29-90)112-78(70)115-69-51-23-37-24-52(69)111-50-18-13-36(22-43(50)80)68(113-55-28-45(82)67(107-3)31(2)109-55)62-76(104)87-60(77(105)106)41-25-38(91)26-49(94)56(41)40-20-35(12-16-47(40)92)58(73(101)89-62)86-74(102)59(37)85-71(99)46(19-32-7-5-4-6-8-32)84-75(103)61(64(96)33-9-14-39(110-51)15-10-33)88-72(100)57(83)34-11-17-48(93)42(79)21-34/h4-18,20-26,30-31,44-46,53-55,57-68,70,78,90-98H,19,27-29,81-83H2,1-3H3,(H,84,103)(H,85,99)(H,86,102)(H,87,104)(H,88,100)(H,89,101)(H,105,106)/t30?,31-,44-,45-,46-,53+,54-,55-,57+,58+,59+,60-,61+,62-,63-,64+,65+,66-,67-,68+,70+,78-/m0/s1 |
| InChI Key | OTZKSODHAKYYOG-ODWKDSDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C78H83Cl2N9O26 |
| Molecular Weight | 1633.40 g/mol |
| Exact Mass | 1631.4826292 g/mol |
| Topological Polar Surface Area (TPSA) | 555.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6165 | 61.65% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Nucleus | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8284 | 82.84% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8476 | 84.76% |
| CYP3A4 substrate | + | 0.7605 | 76.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7303 | 73.03% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.8836 | 88.36% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.8774 | 87.74% |
| CYP2C8 inhibition | + | 0.8662 | 86.62% |
| CYP inhibitory promiscuity | - | 0.7436 | 74.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4610 | 46.10% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7366 | 73.66% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7285 | 72.85% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.6441 | 64.41% |
| Androgen receptor binding | + | 0.7665 | 76.65% |
| Thyroid receptor binding | + | 0.7452 | 74.52% |
| Glucocorticoid receptor binding | + | 0.7942 | 79.42% |
| Aromatase binding | + | 0.7196 | 71.96% |
| PPAR gamma | + | 0.7892 | 78.92% |
| Honey bee toxicity | - | 0.6062 | 60.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5448 | 54.48% |
| Fish aquatic toxicity | - | 0.5301 | 53.01% |
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 | 99.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 98.82% | 97.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.43% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.06% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.58% | 90.00% |
| CHEMBL204 | P00734 | Thrombin | 96.45% | 96.01% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.68% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.42% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.02% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.22% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.97% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.97% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.40% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.27% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.10% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.08% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.97% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.09% | 97.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.15% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.10% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.90% | 89.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.87% | 85.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.76% | 96.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.63% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.53% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.52% | 99.35% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.22% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.54% | 80.71% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.20% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 146683565 |
| LOTUS | LTS0104793 |
| wikiData | Q105199955 |