2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
| Internal ID | d9881502-f997-45d3-9277-1e970531cd04 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) |
| InChI Key | JJGZGELTZPACID-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C61H45Cl6N7O15 |
| Molecular Weight | 1328.80 g/mol |
| Exact Mass | 1327.107530 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 9.20 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 9 |
| SCHEMBL116882 |
| 2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid |
![2D Structure of 2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cid-16142176.jpg "2D Structure of 2-[[20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9178 | 91.78% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.5192 | 51.92% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8030 | 80.30% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | + | 0.9547 | 95.47% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | + | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.7467 | 74.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.8382 | 83.82% |
| CYP2C9 inhibition | - | 0.7839 | 78.39% |
| CYP2C19 inhibition | - | 0.7764 | 77.64% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | - | 0.7678 | 76.78% |
| CYP2C8 inhibition | + | 0.8238 | 82.38% |
| CYP inhibitory promiscuity | - | 0.7621 | 76.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6721 | 67.21% |
| Carcinogenicity (trinary) | Non-required | 0.4595 | 45.95% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6554 | 65.54% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5377 | 53.77% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.6262 | 62.62% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7668 | 76.68% |
| Thyroid receptor binding | + | 0.6678 | 66.78% |
| Glucocorticoid receptor binding | + | 0.6406 | 64.06% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.6257 | 62.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.25% | 98.35% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 94.53% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.78% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.35% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.58% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.35% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.46% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.63% | 96.39% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.22% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.33% | 99.35% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.94% | 88.42% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.70% | 97.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.72% | 85.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.35% | 80.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.82% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.77% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.20% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.16% | 95.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.53% | 91.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.34% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 85.31% | 96.01% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.65% | 97.31% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.28% | 96.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.77% | 89.62% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.59% | 96.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.39% | 95.71% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 82.36% | 96.00% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 82.33% | 93.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.50% | 97.50% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 81.16% | 95.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.03% | 93.40% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.15% | 92.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 16142176 |
| LOTUS | LTS0275535 |
| wikiData | Q104169597 |