Asperochramide D
| Internal ID | bb37f81c-ca09-434f-ac29-47037e0a61eb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,8aS)-3-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1CC2C(=O)NC(C(=O)N2C1)CC3(C4=CC=CC=C4NC3=O)O |
| SMILES (Isomeric) | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)C[C@]3(C4=CC=CC=C4NC3=O)O |
| InChI | InChI=1S/C16H17N3O4/c20-13-12-6-3-7-19(12)14(21)11(17-13)8-16(23)9-4-1-2-5-10(9)18-15(16)22/h1-2,4-5,11-12,23H,3,6-8H2,(H,17,20)(H,18,22)/t11-,12-,16+/m0/s1 |
| InChI Key | MRTODJRLEATFDX-MQIPJXDCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H17N3O4 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 98.70 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4889 | 48.89% |
| Caco-2 | - | 0.7930 | 79.30% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7828 | 78.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5969 | 59.69% |
| P-glycoprotein inhibitior | - | 0.8357 | 83.57% |
| P-glycoprotein substrate | + | 0.5384 | 53.84% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7604 | 76.04% |
| CYP3A4 inhibition | - | 0.9130 | 91.30% |
| CYP2C9 inhibition | - | 0.7557 | 75.57% |
| CYP2C19 inhibition | - | 0.8298 | 82.98% |
| CYP2D6 inhibition | - | 0.8577 | 85.77% |
| CYP1A2 inhibition | - | 0.8957 | 89.57% |
| CYP2C8 inhibition | - | 0.7848 | 78.48% |
| CYP inhibitory promiscuity | - | 0.8979 | 89.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6569 | 65.69% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9946 | 99.46% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8169 | 81.69% |
| Micronuclear | + | 0.8959 | 89.59% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.5804 | 58.04% |
| Estrogen receptor binding | + | 0.6378 | 63.78% |
| Androgen receptor binding | + | 0.5976 | 59.76% |
| Thyroid receptor binding | - | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5647 | 56.47% |
| PPAR gamma | + | 0.5954 | 59.54% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.4782 | 47.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.97% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.48% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.90% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.81% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.79% | 93.03% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.29% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.43% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.43% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.35% | 95.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.51% | 95.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.11% | 90.08% |
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 | 146684074 |
| LOTUS | LTS0004231 |
| wikiData | Q105170910 |