Tjipanazole A2
| Internal ID | cb1c7079-2fef-43f8-917c-e1cc502449e1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | (2R,3R,4S,5S,6S)-2-(3,8-dichloro-11H-indolo[2,3-a]carbazol-12-yl)-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)N2C3=C(C=C(C=C3)Cl)C4=C2C5=C(C=C4)C6=C(N5)C=CC(=C6)Cl)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C=C(C=C3)Cl)C4=C2C5=C(C=C4)C6=C(N5)C=CC(=C6)Cl)O)O)O |
| InChI | InChI=1S/C24H20Cl2N2O4/c1-10-21(29)22(30)23(31)24(32-10)28-18-7-3-12(26)9-16(18)14-5-4-13-15-8-11(25)2-6-17(15)27-19(13)20(14)28/h2-10,21-24,27,29-31H,1H3/t10-,21+,22-,23+,24+/m0/s1 |
| InChI Key | FDYWPCLQYXMCJD-WVNFPBABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H20Cl2N2O4 |
| Molecular Weight | 471.30 g/mol |
| Exact Mass | 470.0800125 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEBI:212525 |
| DTXSID301047282 |
| (2R,3R,4S,5S,6S)-2-(3,8-dichloro-11H-indolo[2,3-a]carbazol-12-yl)-6-methyloxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8301 | 83.01% |
| Caco-2 | - | 0.7280 | 72.80% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3175 | 31.75% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.7931 | 79.31% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.5154 | 51.54% |
| P-glycoprotein substrate | - | 0.7143 | 71.43% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7729 | 77.29% |
| CYP3A4 inhibition | - | 0.6987 | 69.87% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.7442 | 74.42% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.6799 | 67.99% |
| CYP2C8 inhibition | + | 0.5230 | 52.30% |
| CYP inhibitory promiscuity | - | 0.5367 | 53.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7557 | 75.57% |
| Carcinogenicity (trinary) | Non-required | 0.5056 | 50.56% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5444 | 54.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4630 | 46.30% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8462 | 84.62% |
| Nephrotoxicity | - | 0.8853 | 88.53% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.5372 | 53.72% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.7838 | 78.38% |
| Aromatase binding | + | 0.7718 | 77.18% |
| PPAR gamma | + | 0.7643 | 76.43% |
| Honey bee toxicity | - | 0.8742 | 87.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6458 | 64.58% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 97.05% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.72% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.82% | 91.49% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.81% | 97.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 91.83% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.56% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.70% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.45% | 95.56% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.45% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.87% | 91.71% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 83.72% | 86.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.50% | 90.00% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 81.38% | 96.10% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.20% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.03% | 98.59% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.12% | 90.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683633 |
| LOTUS | LTS0162451 |
| wikiData | Q104203077 |