2-amino-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-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-[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]phenoxazine-1,9-dicarboxamide
| Internal ID | 1156b196-3a2c-45e7-b78a-ab5da04dec9f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-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-[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]phenoxazine-1,9-dicarboxamide |
| SMILES (Canonical) | CC1CCC2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C)C)N)C)C(C)C |
| SMILES (Isomeric) | CC1CCC2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C)C)N)C)C(C)C |
| InChI | InChI=1S/C61H82N12O17/c1-25(2)42-58(84)72-22-34(74)21-37(72)57(83)69(14)23-38(75)70(15)31(10)60(86)88-32(11)45(55(81)64-42)67-53(79)40-41(62)49(77)30(9)51-47(40)63-46-35(19-17-28(7)50(46)90-51)52(78)66-44-33(12)89-61(87)48(27(5)6)71(16)39(76)24-68(13)56(82)36-20-18-29(8)73(36)59(85)43(26(3)4)65-54(44)80/h17,19,25-27,29,31-33,36-37,42-45,48H,18,20-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79) |
| InChI Key | GFBDGRVUEMCJNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H82N12O17 |
| Molecular Weight | 1255.40 g/mol |
| Exact Mass | 1254.59208919 g/mol |
| Topological Polar Surface Area (TPSA) | 373.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-amino-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-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-[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]phenoxazine-1,9-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/94bf1170-82e2-11ee-97b3-2330775b2607.jpg "2D Structure of 2-amino-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-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-[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]phenoxazine-1,9-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6825 | 68.25% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3958 | 39.58% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9786 | 97.86% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8546 | 85.46% |
| CYP3A4 substrate | + | 0.7317 | 73.17% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6015 | 60.15% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7314 | 73.14% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4708 | 47.08% |
| Acute Oral Toxicity (c) | I | 0.8168 | 81.68% |
| Estrogen receptor binding | + | 0.8557 | 85.57% |
| Androgen receptor binding | + | 0.8183 | 81.83% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | + | 0.8454 | 84.54% |
| PPAR gamma | + | 0.8579 | 85.79% |
| Honey bee toxicity | - | 0.7014 | 70.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9078 | 90.78% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.79% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.23% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.92% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.97% | 93.65% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.91% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.51% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.14% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.88% | 92.98% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.65% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.23% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.70% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.51% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.90% | 88.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.82% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.91% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.79% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.77% | 93.03% |
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 | 162822951 |
| LOTUS | LTS0215052 |
| wikiData | Q104167109 |