Chloro-orienticin B
| Internal ID | d653f614-71b3-4eef-b6f6-9d6b2d377553 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24?,34-,35+,42?,44?,46?,47-,48+,49-,50?,51-,52?,53?,54?,55-,57?,65?,66?/m1/s1 |
| InChI Key | ATHQCOUEZPBNLP-GJIYAGCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H75Cl2N9O24 |
| Molecular Weight | 1449.20 g/mol |
| Exact Mass | 1447.4301997 g/mol |
| Topological Polar Surface Area (TPSA) | 530.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6980 | 69.80% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.5110 | 51.10% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8450 | 84.50% |
| CYP3A4 substrate | + | 0.7588 | 75.88% |
| CYP2C9 substrate | - | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | + | 0.8542 | 85.42% |
| CYP inhibitory promiscuity | - | 0.7268 | 72.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4997 | 49.97% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8513 | 85.13% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.6605 | 66.05% |
| Androgen receptor binding | + | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.7583 | 75.83% |
| Glucocorticoid receptor binding | + | 0.8083 | 80.83% |
| Aromatase binding | + | 0.7194 | 71.94% |
| PPAR gamma | + | 0.8164 | 81.64% |
| Honey bee toxicity | - | 0.6194 | 61.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5805 | 58.05% |
| Fish aquatic toxicity | + | 0.8558 | 85.58% |
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 | 99.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.26% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.54% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.45% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.18% | 90.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.25% | 97.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.37% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.96% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.33% | 89.00% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 92.32% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.38% | 92.32% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.34% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.65% | 96.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.62% | 92.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.54% | 85.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.85% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.97% | 97.53% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.92% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.42% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.34% | 97.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.91% | 98.35% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.81% | 95.50% |
| CHEMBL268 | P43235 | Cathepsin K | 86.62% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.24% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.07% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.00% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.99% | 91.19% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.65% | 96.06% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.79% | 95.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.63% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.53% | 96.37% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 82.52% | 97.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.08% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.01% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.59% | 92.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.24% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
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 | 139585576 |
| LOTUS | LTS0091923 |
| wikiData | Q77479240 |