Chartelline C
| Internal ID | 609245a5-c62f-4c09-ad0b-2a73376af793 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,5Z,13E)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetrazapentacyclo[13.7.0.01,4.07,11.017,22]docosa-5,7(11),8,13,15,17(22),18,20-octaen-3-one |
| SMILES (Canonical) | CC1(C=CC2=NC3=C(C24CC(=O)N4C=C(C5=C1NC(=N5)Br)Cl)C=CC(=C3)Br)C |
| SMILES (Isomeric) | CC1(/C=C/C2=NC3=C([C@@]24CC(=O)N4/C=C(/C5=C1NC(=N5)Br)\Cl)C=CC(=C3)Br)C |
| InChI | InChI=1S/C20H15Br2ClN4O/c1-19(2)6-5-14-20(11-4-3-10(21)7-13(11)24-14)8-15(28)27(20)9-12(23)16-17(19)26-18(22)25-16/h3-7,9H,8H2,1-2H3,(H,25,26)/b6-5+,12-9-/t20-/m0/s1 |
| InChI Key | YZUYHGCIGFNZJF-LLHFIAGDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H15Br2ClN4O |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 521.92806 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6149 | 61.49% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4956 | 49.56% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | - | 0.5397 | 53.97% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | + | 0.6050 | 60.50% |
| CYP2C9 inhibition | - | 0.5765 | 57.65% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8568 | 85.68% |
| CYP1A2 inhibition | + | 0.6109 | 61.09% |
| CYP2C8 inhibition | + | 0.4627 | 46.27% |
| CYP inhibitory promiscuity | + | 0.6612 | 66.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6522 | 65.22% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5222 | 52.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8186 | 81.86% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.4969 | 49.69% |
| Estrogen receptor binding | + | 0.8526 | 85.26% |
| Androgen receptor binding | + | 0.7109 | 71.09% |
| Thyroid receptor binding | + | 0.8463 | 84.63% |
| Glucocorticoid receptor binding | + | 0.8794 | 87.94% |
| Aromatase binding | + | 0.6865 | 68.65% |
| PPAR gamma | + | 0.8157 | 81.57% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9324 | 93.24% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.49% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.49% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.26% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.56% | 89.63% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.22% | 85.30% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 92.71% | 85.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.42% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.63% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.36% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.03% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.20% | 93.99% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.89% | 85.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.75% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.24% | 93.10% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.92% | 98.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.88% | 96.39% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.73% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.02% | 98.59% |
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 | 129710986 |
| LOTUS | LTS0153467 |
| wikiData | Q104251144 |