[2-Hydroxy-2-(9,10,13-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
| Internal ID | 6f305f90-8dc6-47a5-8a45-7a0cbc03e87b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [2-hydroxy-2-(9,10,13-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H82N12O19/c1-24(2)41-57(85)72-20-32(74)19-34(72)56(84)68(12)21-37(77)70(14)30(10)52(80)67-45(55(83)64-41)36(76)23-90-60(88)39-40(62)49(79)29(9)51-46(39)63-44-33(17-16-27(7)50(44)92-51)53(81)66-43-31(11)91-61(89)47(26(5)6)71(15)38(78)22-69(13)59(87)48-35(75)18-28(8)73(48)58(86)42(25(3)4)65-54(43)82/h16-17,24-26,28,30-31,34-36,41-43,45,47-48,75-76H,18-23,62H2,1-15H3,(H,64,83)(H,65,82)(H,66,81)(H,67,80) |
| InChI Key | HHHOVQLWSQVAOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H82N12O19 |
| Molecular Weight | 1287.40 g/mol |
| Exact Mass | 1286.58191843 g/mol |
| Topological Polar Surface Area (TPSA) | 413.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.40 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-Hydroxy-2-(9,10,13-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dc2cc310-8198-11ee-b7ce-7560174d4fbb.jpg "2D Structure of [2-Hydroxy-2-(9,10,13-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl)ethyl] 2-amino-9-[[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]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6468 | 64.68% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4519 | 45.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.7246 | 72.46% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8682 | 86.82% |
| CYP3A4 substrate | + | 0.7498 | 74.98% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.8596 | 85.96% |
| CYP1A2 inhibition | - | 0.9230 | 92.30% |
| CYP2C8 inhibition | + | 0.8120 | 81.20% |
| CYP inhibitory promiscuity | - | 0.8684 | 86.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7758 | 77.58% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6894 | 68.94% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6648 | 66.48% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6775 | 67.75% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | + | 0.7879 | 78.79% |
| Thyroid receptor binding | + | 0.6924 | 69.24% |
| Glucocorticoid receptor binding | + | 0.7619 | 76.19% |
| Aromatase binding | + | 0.7988 | 79.88% |
| PPAR gamma | + | 0.8328 | 83.28% |
| Honey bee toxicity | - | 0.6500 | 65.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8782 | 87.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.74% | 85.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.03% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.00% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.83% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.05% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.49% | 81.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.84% | 93.65% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.64% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.68% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.49% | 93.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.36% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.65% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.43% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.40% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.65% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.96% | 97.53% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.33% | 88.42% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.17% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.21% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.14% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
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 | 74429998 |
| LOTUS | LTS0249074 |
| wikiData | Q104167855 |