N-[6-chloro-7-ethenyl-8a-hydroxy-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,8,10a-tetrahydroanthracen-1-yl]formamide
| Internal ID | 13a13836-d4e4-47ce-8d3a-f7f9609358a1 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | N-[6-chloro-7-ethenyl-8a-hydroxy-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,8,10a-tetrahydroanthracen-1-yl]formamide |
| SMILES (Canonical) | CC1(C2CC(C(C(C2(C(=O)C3=C1C=CC=C3NC=O)O)N=C)(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2CC(C(C(C2(C(=O)C3=C1C=CC=C3NC=O)O)N=C)(C)C=C)Cl)C |
| InChI | InChI=1S/C21H25ClN2O3/c1-6-20(4)15(22)10-14-19(2,3)12-8-7-9-13(24-11-25)16(12)17(26)21(14,27)18(20)23-5/h6-9,11,14-15,18,27H,1,5,10H2,2-4H3,(H,24,25) |
| InChI Key | KUYNYZIXDYKMEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25ClN2O3 |
| Molecular Weight | 388.90 g/mol |
| Exact Mass | 388.1553704 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[6-chloro-7-ethenyl-8a-hydroxy-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,8,10a-tetrahydroanthracen-1-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/a22c9ed0-866a-11ee-9c07-398fc38688c3.jpg "2D Structure of N-[6-chloro-7-ethenyl-8a-hydroxy-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,8,10a-tetrahydroanthracen-1-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.6570 | 65.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8424 | 84.24% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8900 | 89.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein inhibitior | - | 0.7041 | 70.41% |
| P-glycoprotein substrate | - | 0.5710 | 57.10% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | + | 0.5738 | 57.38% |
| CYP2C9 inhibition | - | 0.6031 | 60.31% |
| CYP2C19 inhibition | + | 0.6432 | 64.32% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | - | 0.5491 | 54.91% |
| CYP2C8 inhibition | + | 0.5173 | 51.73% |
| CYP inhibitory promiscuity | + | 0.7504 | 75.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6738 | 67.38% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4541 | 45.41% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5380 | 53.80% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8651 | 86.51% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | + | 0.7518 | 75.18% |
| Glucocorticoid receptor binding | + | 0.6489 | 64.89% |
| Aromatase binding | + | 0.5990 | 59.90% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.6942 | 69.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.42% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.79% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.81% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.30% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.71% | 90.00% |
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 | 162880160 |
| LOTUS | LTS0175138 |
| wikiData | Q105146405 |