3-Hydroxy-N-[23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
| Internal ID | f4aee914-fe82-416d-81fe-ea7f505b80f5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-hydroxy-N-[23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H76N12O16/c1-33(2)51-59(85)87-31-39(65-55(81)49-43(73)25-35-17-9-11-19-37(35)63-49)57(83)71-23-15-13-21-41(71)53(79)62-28-46(76)68(6)30-48(78)70(8)52(34(3)4)60(86)88-32-40(66-56(82)50-44(74)26-36-18-10-12-20-38(36)64-50)58(84)72-24-16-14-22-42(72)54(80)61-27-45(75)67(5)29-47(77)69(51)7/h9-12,17-20,25-26,33-34,39-42,51-52,73-74H,13-16,21-24,27-32H2,1-8H3,(H,61,80)(H,62,79)(H,65,81)(H,66,82) |
| InChI Key | WXIVYIYCEBUEHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H76N12O16 |
| Molecular Weight | 1221.30 g/mol |
| Exact Mass | 1220.55022438 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 100940-65-6 |
| 3-Hydroxy-N-[23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide |
| CID 127719 |
![2D Structure of 3-Hydroxy-N-[23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-127719.jpg "2D Structure of 3-Hydroxy-N-[23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8178 | 81.78% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4571 | 45.71% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.8023 | 80.23% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8088 | 80.88% |
| CYP3A4 substrate | + | 0.7101 | 71.01% |
| CYP2C9 substrate | + | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8508 | 85.08% |
| CYP2C9 inhibition | - | 0.8908 | 89.08% |
| CYP2C19 inhibition | - | 0.8549 | 85.49% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.8895 | 88.95% |
| CYP2C8 inhibition | + | 0.6765 | 67.65% |
| CYP inhibitory promiscuity | - | 0.9292 | 92.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6856 | 68.56% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6174 | 61.74% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | + | 0.7181 | 71.81% |
| Glucocorticoid receptor binding | + | 0.7423 | 74.23% |
| Aromatase binding | + | 0.7212 | 72.12% |
| PPAR gamma | + | 0.7807 | 78.07% |
| Honey bee toxicity | - | 0.7755 | 77.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7443 | 74.43% |
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 | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.49% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.47% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.17% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.08% | 92.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.97% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.68% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.51% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.08% | 94.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.50% | 88.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.50% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.85% | 96.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.39% | 91.38% |
| CHEMBL204 | P00734 | Thrombin | 84.28% | 96.01% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.14% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.59% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.55% | 98.33% |
| CHEMBL4531 | P17931 | Galectin-3 | 82.42% | 96.90% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.87% | 92.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.99% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.34% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.03% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127719 |
| LOTUS | LTS0075298 |
| wikiData | Q104200720 |