Circumdatin D
| Internal ID | 8aa99db2-99b1-4b8b-978e-5f36f0d6258f |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | (2S)-20-hydroxy-10,18-dimethoxy-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8(13),9,11,16(21),17,19-heptaene-7,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19N3O5/c1-28-11-5-6-15-13(8-11)20(26)23-7-3-4-16(23)19-22-18-14(21(27)24(15)19)9-12(29-2)10-17(18)25/h5-6,8-10,16,25H,3-4,7H2,1-2H3/t16-/m0/s1 |
| InChI Key | SKCHUVDMAXVDEA-INIZCTEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H19N3O5 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7759 | 77.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6140 | 61.40% |
| BSEP inhibitior | + | 0.7839 | 78.39% |
| P-glycoprotein inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein substrate | + | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.6507 | 65.07% |
| CYP2C9 substrate | + | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.8236 | 82.36% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.5791 | 57.91% |
| CYP2C8 inhibition | - | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | - | 0.7827 | 78.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.8316 | 83.16% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8352 | 83.52% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5944 | 59.44% |
| Acute Oral Toxicity (c) | III | 0.7486 | 74.86% |
| Estrogen receptor binding | + | 0.7187 | 71.87% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.8571 | 85.71% |
| Aromatase binding | - | 0.5354 | 53.54% |
| PPAR gamma | + | 0.5275 | 52.75% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.92% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.90% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.31% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.98% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.68% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 91.34% | 98.46% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.07% | 99.18% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.05% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.47% | 92.94% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.54% | 88.48% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.26% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.69% | 96.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.18% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.05% | 93.31% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.94% | 97.53% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.68% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.56% | 94.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.18% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.90% | 93.03% |
| CHEMBL204 | P00734 | Thrombin | 80.56% | 96.01% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.05% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11794877 |
| LOTUS | LTS0026899 |
| wikiData | Q75062027 |