Arborescidine A
| Internal ID | bb563a8a-bafb-40ce-86cd-d3e3fd40cb98 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (12bS)-10-bromo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17BrN2/c16-10-4-5-11-12-6-8-18-7-2-1-3-14(18)15(12)17-13(11)9-10/h4-5,9,14,17H,1-3,6-8H2/t14-/m0/s1 |
| InChI Key | RKGHRXOOWMLTRX-AWEZNQCLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H17BrN2 |
| Molecular Weight | 305.21 g/mol |
| Exact Mass | 304.05751 g/mol |
| Topological Polar Surface Area (TPSA) | 19.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL563450 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9281 | 92.81% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5321 | 53.21% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5291 | 52.91% |
| P-glycoprotein inhibitior | - | 0.9130 | 91.30% |
| P-glycoprotein substrate | - | 0.7612 | 76.12% |
| CYP3A4 substrate | + | 0.5134 | 51.34% |
| CYP2C9 substrate | + | 0.8090 | 80.90% |
| CYP2D6 substrate | + | 0.6547 | 65.47% |
| CYP3A4 inhibition | - | 0.6965 | 69.65% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | + | 0.5577 | 55.77% |
| CYP1A2 inhibition | + | 0.7896 | 78.96% |
| CYP2C8 inhibition | - | 0.6541 | 65.41% |
| CYP inhibitory promiscuity | + | 0.8077 | 80.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7431 | 74.31% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.6859 | 68.59% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8631 | 86.31% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8275 | 82.75% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | + | 0.5707 | 57.07% |
| Androgen receptor binding | + | 0.6348 | 63.48% |
| Thyroid receptor binding | - | 0.6466 | 64.66% |
| Glucocorticoid receptor binding | - | 0.7155 | 71.55% |
| Aromatase binding | - | 0.5303 | 53.03% |
| PPAR gamma | + | 0.7933 | 79.33% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8984 | 89.84% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.02% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.83% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.45% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.41% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.31% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.61% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.42% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.91% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.42% | 89.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.03% | 95.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 88.29% | 96.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.37% | 93.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.49% | 91.79% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.14% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.24% | 93.04% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 82.99% | 98.33% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 82.85% | 89.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.09% | 95.12% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.77% | 80.33% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.56% | 97.50% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.29% | 88.48% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.25% | 88.56% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.09% | 90.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.51% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.47% | 95.88% |
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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| PubChem | 45272829 |
| LOTUS | LTS0237482 |
| wikiData | Q105238422 |