Dendridine A
| Internal ID | 833aa50b-5e87-4763-9e9a-8599c82a3dba |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | 3-(2-aminoethyl)-4-[3-(2-aminoethyl)-5-bromo-7-hydroxy-1H-indol-4-yl]-5-bromo-1H-indol-7-ol |
| SMILES (Canonical) | C1=C(C2=C(C(=CN2)CCN)C(=C1Br)C3=C(C=C(C4=C3C(=CN4)CCN)O)Br)O |
| SMILES (Isomeric) | C1=C(C2=C(C(=CN2)CCN)C(=C1Br)C3=C(C=C(C4=C3C(=CN4)CCN)O)Br)O |
| InChI | InChI=1S/C20H20Br2N4O2/c21-11-5-13(27)19-15(9(1-3-23)7-25-19)17(11)18-12(22)6-14(28)20-16(18)10(2-4-24)8-26-20/h5-8,25-28H,1-4,23-24H2 |
| InChI Key | WOFRPUHHIHPQGR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20Br2N4O2 |
| Molecular Weight | 508.20 g/mol |
| Exact Mass | 507.99325 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 3-(2-aminoethyl)-4-[3-(2-aminoethyl)-5-bromo-7-hydroxy-1H-indol-4-yl]-5-bromo-1H-indol-7-ol |
| 3-(2-aminoethyl)-4-(3-(2-aminoethyl)-5-bromo-7-hydroxy-1H-indol-4-yl)-5-bromo-1H-indol-7-ol |
| RefChem:131809 |
| 862844-50-6 |
| CHEMBL470239 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7559 | 75.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4952 | 49.52% |
| OATP2B1 inhibitior | - | 0.5628 | 56.28% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.5999 | 59.99% |
| P-glycoprotein substrate | - | 0.8817 | 88.17% |
| CYP3A4 substrate | - | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.5365 | 53.65% |
| CYP3A4 inhibition | - | 0.6607 | 66.07% |
| CYP2C9 inhibition | - | 0.5543 | 55.43% |
| CYP2C19 inhibition | + | 0.6953 | 69.53% |
| CYP2D6 inhibition | + | 0.7017 | 70.17% |
| CYP1A2 inhibition | + | 0.8445 | 84.45% |
| CYP2C8 inhibition | - | 0.6007 | 60.07% |
| CYP inhibitory promiscuity | + | 0.7535 | 75.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8010 | 80.10% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7589 | 75.89% |
| Skin irritation | - | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8359 | 83.59% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.5798 | 57.98% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | + | 0.7470 | 74.70% |
| PPAR gamma | + | 0.8331 | 83.31% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6113 | 61.13% |
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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.18% | 89.62% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.10% | 91.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.01% | 93.99% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.67% | 93.18% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.97% | 91.73% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 88.73% | 93.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.21% | 97.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.60% | 95.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.43% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.23% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.42% | 99.15% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 81.23% | 89.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.92% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.46% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.29% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.27% | 96.95% |
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 | 11591550 |
| LOTUS | LTS0042612 |
| wikiData | Q105309479 |