Spongiacidin D
| Internal ID | c0ca59f0-37cf-4894-a1b0-001a3138e61a |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9BrN4O3/c12-6-3-5-4(7-10(18)16-11(19)15-7)1-2-13-9(17)8(5)14-6/h3,14H,1-2H2,(H,13,17)(H2,15,16,18,19)/b7-4- |
| InChI Key | LEWMERXWKZWRBX-DAXSKMNVSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H9BrN4O3 |
| Molecular Weight | 325.12 g/mol |
| Exact Mass | 323.98580 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL512682 |
| BDBM50478428 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5447 | 54.47% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6022 | 60.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.7712 | 77.12% |
| P-glycoprotein inhibitior | - | 0.9379 | 93.79% |
| P-glycoprotein substrate | - | 0.8074 | 80.74% |
| CYP3A4 substrate | - | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | + | 0.5121 | 51.21% |
| CYP2C9 inhibition | - | 0.6656 | 66.56% |
| CYP2C19 inhibition | - | 0.5784 | 57.84% |
| CYP2D6 inhibition | - | 0.8465 | 84.65% |
| CYP1A2 inhibition | + | 0.5186 | 51.86% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.7053 | 70.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6865 | 68.65% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6581 | 65.81% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | - | 0.5825 | 58.25% |
| Androgen receptor binding | + | 0.5952 | 59.52% |
| Thyroid receptor binding | - | 0.5602 | 56.02% |
| Glucocorticoid receptor binding | + | 0.5776 | 57.76% |
| Aromatase binding | - | 0.6088 | 60.88% |
| PPAR gamma | + | 0.7718 | 77.18% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.3987 | 39.87% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 99.22% | 95.72% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.33% | 88.84% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 89.35% | 97.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.34% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.33% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 87.41% | 96.11% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.39% | 96.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.57% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.83% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 81.80% | 95.20% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.63% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.59% | 91.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.01% | 95.92% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.39% | 81.14% |
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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| PubChem | 10805953 |
| LOTUS | LTS0122054 |
| wikiData | Q105150837 |