2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19R)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
| Internal ID | ec58f59b-c9cc-4d55-a077-cbbd917d8bf8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19R)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H83ClN12O18/c1-24(2)42-58(86)74-28(8)19-36(77)49(74)60(88)71(14)23-39(79)73(16)48(26(5)6)62(90)91-32(12)44(55(83)66-42)68-53(81)33-18-17-27(7)51-45(33)65-47-40(41(64)50(80)29(9)52(47)93-51)54(82)69-46-37(21-63)92-61(89)31(11)72(15)38(78)22-70(13)57(85)34-20-35(76)30(10)75(34)59(87)43(25(3)4)67-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,77H,19-23,64H2,1-16H3,(H,66,83)(H,67,84)(H,68,81)(H,69,82)/t28-,30-,31+,32-,34+,36+,37+,42-,43-,44+,46+,48+,49+/m1/s1 |
| InChI Key | PLQQUUFBVCDPMY-AAPPYINSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H83ClN12O18 |
| Molecular Weight | 1319.80 g/mol |
| Exact Mass | 1318.5636815 g/mol |
| Topological Polar Surface Area (TPSA) | 393.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19R)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/edbf0b30-8605-11ee-b959-592ce60d2ecc.jpg "2D Structure of 2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19R)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8400 | 84.00% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5101 | 51.01% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.7446 | 74.46% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.8633 | 86.33% |
| CYP3A4 substrate | + | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.7998 | 79.98% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.7895 | 78.95% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5029 | 50.29% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6912 | 69.12% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7503 | 75.03% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5816 | 58.16% |
| Acute Oral Toxicity (c) | III | 0.4700 | 47.00% |
| Estrogen receptor binding | + | 0.7923 | 79.23% |
| Androgen receptor binding | + | 0.7958 | 79.58% |
| Thyroid receptor binding | + | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.8026 | 80.26% |
| PPAR gamma | + | 0.8364 | 83.64% |
| Honey bee toxicity | - | 0.6557 | 65.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8492 | 84.92% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.26% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.59% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.92% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.20% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.86% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.82% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.13% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.87% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.72% | 89.34% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.10% | 88.42% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.04% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.92% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.68% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.62% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.32% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.18% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026163 |
| LOTUS | LTS0144541 |
| wikiData | Q105211150 |