[(3S,4S,6R,7R)-9-cyano-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxa-9-azapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] 2-methylpropanoate
| Internal ID | fb8e8957-d992-4f75-9b46-5fa3bb319853 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | [(3S,4S,6R,7R)-9-cyano-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxa-9-azapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2=C(C(C3C1(O3)C)O)C4=C(N2C#N)C(=O)C5=C(C4=O)C=CC=C5O |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1C2=C([C@@H]([C@H]3[C@@]1(O3)C)O)C4=C(N2C#N)C(=O)C5=C(C4=O)C=CC=C5O |
| InChI | InChI=1S/C22H18N2O7/c1-8(2)21(29)30-19-15-13(18(28)20-22(19,3)31-20)12-14(24(15)7-23)17(27)11-9(16(12)26)5-4-6-10(11)25/h4-6,8,18-20,25,28H,1-3H3/t18-,19+,20-,22+/m0/s1 |
| InChI Key | WMTZPTDZOUFHEI-CUXKYVRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18N2O7 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.11140092 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,6R,7R)-9-cyano-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxa-9-azapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/abe6a6a0-85eb-11ee-80fa-f3a4e02622fe.jpg "2D Structure of [(3S,4S,6R,7R)-9-cyano-3,13-dihydroxy-6-methyl-11,18-dioxo-5-oxa-9-azapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8060 | 80.60% |
| Caco-2 | - | 0.7211 | 72.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4933 | 49.33% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9125 | 91.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4880 | 48.80% |
| P-glycoprotein inhibitior | + | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.5768 | 57.68% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | + | 0.6144 | 61.44% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.7612 | 76.12% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.5657 | 56.57% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.5400 | 54.00% |
| CYP2C8 inhibition | - | 0.5974 | 59.74% |
| CYP inhibitory promiscuity | - | 0.6955 | 69.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4102 | 41.02% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8169 | 81.69% |
| Skin irritation | - | 0.8093 | 80.93% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8273 | 82.73% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8647 | 86.47% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7444 | 74.44% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6759 | 67.59% |
| Thyroid receptor binding | + | 0.5841 | 58.41% |
| Glucocorticoid receptor binding | + | 0.7302 | 73.02% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | + | 0.8210 | 82.10% |
| Honey bee toxicity | - | 0.5683 | 56.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.96% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.81% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.18% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.05% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.56% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.64% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.59% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.43% | 97.53% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.18% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10432348 |
| LOTUS | LTS0086569 |
| wikiData | Q105308837 |