2-amino-N9-(17-hydroxy-3,10-diisopropyl-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-N1-(3-isopropyl-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide
| Internal ID | 612a070a-3562-42f9-9731-48da317d79ea |
| 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-(7,10,11,14,19-pentamethyl-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)C(N7C(=O)C(NC6=O)C(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)C(N7C(=O)C(NC6=O)C(C)C)C)C)C)C)C)N)C)C(C)C)O |
| InChI | InChI=1S/C62H84N12O18/c1-24(2)42-58(85)73-28(8)20-37(76)49(73)60(87)70(15)23-39(78)72(17)48(26(5)6)62(89)91-33(13)44(55(82)65-42)67-53(80)34-19-18-27(7)51-46(34)64-47-40(41(63)50(79)29(9)52(47)92-51)54(81)68-45-32(12)90-61(88)31(11)71(16)38(77)22-69(14)57(84)35-21-36(75)30(10)74(35)59(86)43(25(3)4)66-56(45)83/h18-19,24-26,28,30-33,35,37,42-45,48-49,76H,20-23,63H2,1-17H3,(H,65,82)(H,66,83)(H,67,80)(H,68,81) |
| InChI Key | NGFUGVYRFFWVGT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C62H84N12O18 |
| Molecular Weight | 1285.40 g/mol |
| Exact Mass | 1284.60265388 g/mol |
| Topological Polar Surface Area (TPSA) | 393.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| 2-amino-N9-(17-hydroxy-3,10-diisopropyl-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-N1-(3-isopropyl-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide |
![2D Structure of 2-amino-N9-(17-hydroxy-3,10-diisopropyl-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-N1-(3-isopropyl-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/87032dc0-817b-11ee-a977-b90fa777bbaf.jpg "2D Structure of 2-amino-N9-(17-hydroxy-3,10-diisopropyl-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-N1-(3-isopropyl-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7892 | 78.92% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5284 | 52.84% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.7446 | 74.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.8652 | 86.52% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.5922 | 59.22% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | + | 0.7477 | 74.77% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7092 | 70.92% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5523 | 55.23% |
| Acute Oral Toxicity (c) | III | 0.3888 | 38.88% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.8002 | 80.02% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.7208 | 72.08% |
| Aromatase binding | + | 0.8122 | 81.22% |
| PPAR gamma | + | 0.8430 | 84.30% |
| Honey bee toxicity | - | 0.6834 | 68.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7414 | 74.14% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.23% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.72% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.92% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.72% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.72% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.23% | 88.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.40% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.87% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.80% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.89% | 92.98% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.16% | 91.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.13% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.63% | 91.11% |
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compound!
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| PubChem | 73792396 |
| LOTUS | LTS0247361 |
| wikiData | Q104172480 |