N-Demethyl Damirone A
| Internal ID | 4f9e02a3-1118-49b7-a56f-4d7c2a13ea5e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10N2O2/c1-13-5-6-2-3-12-7-4-8(14)11(15)10(13)9(6)7/h4-5,12H,2-3H2,1H3 |
| InChI Key | GVAJEQQAYYNXFL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H10N2O2 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 51.10 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| N-Demethyl Damirone A |
| 2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione |
| 2-methyl-2,7-diazatricyclo(6.3.1.04,12)dodeca-1(12),3,8-triene-10,11-dione |
| RefChem:363835 |
| Pyrrolo[4,3,2-de]quinoline-7,8-dione, 1,3,4,5-tetrahydro-1-methyl- (9CI) |
| 1-Methyl-4,5-dihydropyrrolo[4,3,2-de]quinoline-7,8(1H,3H)-dione |
| 1-Methyl-4,5-dihydropyrrolo[4,3,2-de]quinoline-7,8-dione |
| 6-Dechlorobatzelline C |
| DTXSID10559054 |
| NSC741158 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.7735 | 77.35% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.7720 | 77.20% |
| CYP3A4 substrate | - | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8074 | 80.74% |
| CYP3A4 inhibition | - | 0.7297 | 72.97% |
| CYP2C9 inhibition | - | 0.6279 | 62.79% |
| CYP2C19 inhibition | - | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.6222 | 62.22% |
| CYP1A2 inhibition | + | 0.7218 | 72.18% |
| CYP2C8 inhibition | - | 0.9887 | 98.87% |
| CYP inhibitory promiscuity | + | 0.8120 | 81.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.6995 | 69.95% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5949 | 59.49% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6981 | 69.81% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6694 | 66.94% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | - | 0.7609 | 76.09% |
| Androgen receptor binding | - | 0.5357 | 53.57% |
| Thyroid receptor binding | - | 0.6142 | 61.42% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6692 | 66.92% |
| PPAR gamma | - | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9150 | 91.50% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8119 | 81.19% |
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 | 96.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.27% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.26% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.07% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.68% | 95.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.43% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.17% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.25% | 93.04% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.08% | 95.62% |
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 | 14336432 |
| LOTUS | LTS0252895 |
| wikiData | Q82441581 |