(2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
| Internal ID | 16a0a1de-f61f-46ef-835b-7f0d30408f8e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | (2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione |
| SMILES (Canonical) | CC12C(C(=NO)CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)OC |
| SMILES (Isomeric) | C[C@@]12[C@@H](/C(=N\O)/C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)OC |
| InChI | InChI=1S/C27H20N4O5/c1-27-24(35-2)14(29-34)11-17(36-27)30-15-9-5-3-7-12(15)18-20-21(26(33)28-25(20)32)19-13-8-4-6-10-16(13)31(27)23(19)22(18)30/h3-10,17,24,34H,11H2,1-2H3,(H,28,32,33)/b29-14-/t17-,24-,27+/m1/s1 |
| InChI Key | QQUAZSGADPYWIJ-YYORNGEESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H20N4O5 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.14336975 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/71ad6ea0-863c-11ee-a3fa-29ad077b3992.jpg "2D Structure of (2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4717 | 47.17% |
| Caco-2 | - | 0.7311 | 73.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3669 | 36.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8176 | 81.76% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.7192 | 71.92% |
| P-glycoprotein substrate | + | 0.5404 | 54.04% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | - | 0.7838 | 78.38% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.5079 | 50.79% |
| CYP2C9 inhibition | - | 0.6780 | 67.80% |
| CYP2C19 inhibition | - | 0.6360 | 63.60% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.6810 | 68.10% |
| CYP2C8 inhibition | + | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | + | 0.5161 | 51.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9576 | 95.76% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | + | 0.6346 | 63.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3799 | 37.99% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6322 | 63.22% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.8137 | 81.37% |
| Androgen receptor binding | + | 0.7101 | 71.01% |
| Thyroid receptor binding | + | 0.5344 | 53.44% |
| Glucocorticoid receptor binding | + | 0.8201 | 82.01% |
| Aromatase binding | + | 0.7318 | 73.18% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.7192 | 71.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4279 | 42.79% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.98% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.82% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.51% | 93.99% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 96.37% | 80.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.70% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.24% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.31% | 93.03% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 91.86% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.57% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.84% | 94.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.39% | 81.14% |
| CHEMBL2801 | Q13557 | CaM kinase II delta | 88.90% | 84.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.78% | 85.11% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 88.50% | 91.96% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 87.84% | 88.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.83% | 95.83% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.58% | 92.88% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.33% | 89.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.15% | 90.48% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.00% | 96.47% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.86% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.34% | 97.14% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.16% | 87.16% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.52% | 98.59% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.38% | 80.00% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 82.35% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.84% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.54% | 94.08% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.40% | 90.95% |
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 | 10814574 |
| LOTUS | LTS0180893 |
| wikiData | Q105226044 |