2-amino-1-N-[7-(hydroxymethyl)-10,11,14,19-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-[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-oxophenoxazine-1,9-dicarboxamide
| Internal ID | 29d82bb8-fe41-4157-8cc9-506aea0c8c3e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-1-N-[7-(hydroxymethyl)-10,11,14,19-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-[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-oxophenoxazine-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)CO)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)CO)N)C)C(C)C)O |
| InChI | InChI=1S/C62H84N12O19/c1-24(2)42-58(86)73-28(8)19-36(77)49(73)60(88)70(14)22-39(79)72(16)48(26(5)6)62(90)91-32(12)44(55(83)65-42)67-53(81)33-18-17-27(7)51-45(33)64-47-40(41(63)50(80)29(9)52(47)93-51)54(82)68-46-37(23-75)92-61(89)31(11)71(15)38(78)21-69(13)57(85)34-20-35(76)30(10)74(34)59(87)43(25(3)4)66-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,75,77H,19-23,63H2,1-16H3,(H,65,83)(H,66,84)(H,67,81)(H,68,82) |
| InChI Key | CNINFNLNTWXYBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H84N12O19 |
| Molecular Weight | 1301.40 g/mol |
| Exact Mass | 1300.59756850 g/mol |
| Topological Polar Surface Area (TPSA) | 413.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-amino-1-N-[7-(hydroxymethyl)-10,11,14,19-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-[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-oxophenoxazine-1,9-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/ef4613a0-85da-11ee-b33f-3549bd0212e1.jpg "2D Structure of 2-amino-1-N-[7-(hydroxymethyl)-10,11,14,19-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-[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-oxophenoxazine-1,9-dicarboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6674 | 66.74% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4704 | 47.04% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.7265 | 72.65% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.8640 | 86.40% |
| CYP3A4 substrate | + | 0.7357 | 73.57% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.8777 | 87.77% |
| CYP1A2 inhibition | - | 0.9220 | 92.20% |
| CYP2C8 inhibition | + | 0.7716 | 77.16% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5444 | 54.44% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6714 | 67.14% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7595 | 75.95% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | III | 0.5331 | 53.31% |
| Estrogen receptor binding | + | 0.7916 | 79.16% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.6617 | 66.17% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.8008 | 80.08% |
| PPAR gamma | + | 0.8462 | 84.62% |
| Honey bee toxicity | - | 0.6608 | 66.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6457 | 64.57% |
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 | 97.46% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.30% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.09% | 91.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.63% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.85% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.75% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.73% | 94.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.53% | 91.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.88% | 88.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.64% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.90% | 95.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.48% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.25% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.32% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57370120 |
| LOTUS | LTS0193970 |
| wikiData | Q104965839 |