9,11-dimethyl-4-N,6-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide
| Internal ID | 8007d6d9-5613-4f6b-86fb-9c7ffa2a41f5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 9,11-dimethyl-4-N,6-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(N4)C(=C6C(=C5C)OC=N6)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=O)C8CCCN8C(=O)C(NC7=O)C(C)C)C)C)C(C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(N4)C(=C6C(=C5C)OC=N6)C(=O)N[C@H]7[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]8CCCN8C(=O)[C@H](NC7=O)C(C)C)C)C)C(C)C)C |
| InChI | InChI=1S/C63H86N12O16/c1-28(2)42-60(84)74-23-17-19-37(74)58(82)70(13)25-39(76)72(15)49(30(5)6)62(86)89-34(11)44(56(80)66-42)68-54(78)36-22-21-32(9)51-46(36)65-48-41(47-52(88-27-64-47)33(10)53(48)91-51)55(79)69-45-35(12)90-63(87)50(31(7)8)73(16)40(77)26-71(14)59(83)38-20-18-24-75(38)61(85)43(29(3)4)67-57(45)81/h21-22,27-31,34-35,37-38,42-45,49-50,65H,17-20,23-26H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,79)/t34-,35-,37+,38+,42-,43-,44+,45+,49+,50+/m1/s1 |
| InChI Key | RQKXACONPJCHNX-QYZRMVFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H86N12O16 |
| Molecular Weight | 1267.40 g/mol |
| Exact Mass | 1266.62847470 g/mol |
| Topological Polar Surface Area (TPSA) | 338.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 9,11-dimethyl-4-N,6-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/91b5c240-8356-11ee-9204-516039f5cae3.jpg "2D Structure of 9,11-dimethyl-4-N,6-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6727 | 67.27% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.3608 | 36.08% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8023 | 80.23% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.8442 | 84.42% |
| CYP3A4 substrate | + | 0.7212 | 72.12% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.8712 | 87.12% |
| CYP2C19 inhibition | - | 0.8738 | 87.38% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.8799 | 87.99% |
| CYP2C8 inhibition | + | 0.7221 | 72.21% |
| CYP inhibitory promiscuity | - | 0.8125 | 81.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6215 | 62.15% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7490 | 74.90% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6810 | 68.10% |
| Acute Oral Toxicity (c) | I | 0.7294 | 72.94% |
| Estrogen receptor binding | + | 0.8452 | 84.52% |
| Androgen receptor binding | + | 0.8098 | 80.98% |
| Thyroid receptor binding | + | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.7132 | 71.32% |
| Aromatase binding | + | 0.8149 | 81.49% |
| PPAR gamma | + | 0.8527 | 85.27% |
| Honey bee toxicity | - | 0.7121 | 71.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9629 | 96.29% |
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 | 97.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.10% | 99.23% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.96% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.15% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.93% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.41% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.38% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.19% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.19% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.85% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.80% | 93.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.78% | 81.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.43% | 94.66% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.98% | 91.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.87% | 96.61% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.16% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.26% | 90.08% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.17% | 91.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.63% | 92.98% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.55% | 96.47% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.29% | 97.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.46% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.21% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.06% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.50% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590298 |
| LOTUS | LTS0203270 |
| wikiData | Q105243372 |