Eco-4601;tln-4601;BU 4664L
| Internal ID | 198e3ac9-8a93-4b55-8697-d8a31478cd40 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > Dibenzodiazepines |
| IUPAC Name | 1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3 |
| InChI Key | SALVHVNECODMJP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H34N2O4 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.25185757 g/mol |
| Topological Polar Surface Area (TPSA) | 93.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| SCHEMBL1180715 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7725 | 77.25% |
| Caco-2 | - | 0.6922 | 69.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6349 | 63.49% |
| OATP2B1 inhibitior | - | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | + | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | + | 0.8522 | 85.22% |
| P-glycoprotein substrate | - | 0.6258 | 62.58% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.5461 | 54.61% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.5304 | 53.04% |
| CYP2C9 inhibition | - | 0.6998 | 69.98% |
| CYP2C19 inhibition | - | 0.6444 | 64.44% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | - | 0.6552 | 65.52% |
| CYP2C8 inhibition | - | 0.5734 | 57.34% |
| CYP inhibitory promiscuity | + | 0.5221 | 52.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7756 | 77.56% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.8668 | 86.68% |
| Androgen receptor binding | + | 0.7227 | 72.27% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | + | 0.7401 | 74.01% |
| PPAR gamma | + | 0.8050 | 80.50% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 99.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.94% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.88% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.49% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.96% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.42% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.88% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.90% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.55% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.28% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
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 | 66933925 |
| LOTUS | LTS0244027 |
| wikiData | Q104197111 |