2-amino-9-N-[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-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)phenoxazine-1,9-dicarboxamide
| Internal ID | 78fba7fd-6521-4c11-b920-4b6aa1455b22 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-9-N-[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-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)phenoxazine-1,9-dicarboxamide |
| SMILES (Canonical) | CC1CC(C2N1C(=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)O |
| SMILES (Isomeric) | CC1CC(C2N1C(=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)O |
| InChI | InChI=1S/C61H82N12O18/c1-24(2)41-57(84)72-21-33(74)20-35(72)56(83)68(13)22-37(76)70(15)30(10)60(87)89-31(11)44(55(82)64-41)67-53(80)39-40(62)49(78)29(9)51-46(39)63-45-34(18-17-27(7)50(45)91-51)52(79)66-43-32(12)90-61(88)47(26(5)6)71(16)38(77)23-69(14)59(86)48-36(75)19-28(8)73(48)58(85)42(25(3)4)65-54(43)81/h17-18,24-26,28,30-32,35-36,41-44,47-48,75H,19-23,62H2,1-16H3,(H,64,82)(H,65,81)(H,66,79)(H,67,80) |
| InChI Key | XATRISMANZEMDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H82N12O18 |
| Molecular Weight | 1271.40 g/mol |
| Exact Mass | 1270.58700381 g/mol |
| Topological Polar Surface Area (TPSA) | 393.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -1.37 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-amino-9-N-[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-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)phenoxazine-1,9-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/f108e160-869c-11ee-9f0e-75f1dcefcbcb.jpg "2D Structure of 2-amino-9-N-[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-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)phenoxazine-1,9-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6928 | 69.28% |
| Caco-2 | - | 0.8574 | 85.74% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4962 | 49.62% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.7446 | 74.46% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9674 | 96.74% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.8677 | 86.77% |
| CYP3A4 substrate | + | 0.7359 | 73.59% |
| CYP2C9 substrate | - | 0.5922 | 59.22% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.9564 | 95.64% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.8829 | 88.29% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | + | 0.7620 | 76.20% |
| CYP inhibitory promiscuity | - | 0.9371 | 93.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8678 | 86.78% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | I | 0.5497 | 54.97% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.8061 | 80.61% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.7200 | 72.00% |
| Aromatase binding | + | 0.8234 | 82.34% |
| PPAR gamma | + | 0.8585 | 85.85% |
| Honey bee toxicity | - | 0.6684 | 66.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8813 | 88.13% |
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 | 97.79% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.60% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.62% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.21% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.77% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.49% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.14% | 88.42% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.66% | 92.98% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.16% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.03% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.22% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.04% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 81.44% | 97.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.24% | 90.93% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.04% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816004 |
| LOTUS | LTS0179715 |
| wikiData | Q104200805 |