3,3'-Bis((Z)-4-hydroxybenzylidene)-[1,1'-bi(cyclopenta[b]indole)]-2,2'(3H,3'H)-dione
| Internal ID | 3106fc2e-6a1b-45b5-a9e7-e4c1bbc95530 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (3Z)-3-[(4-hydroxyphenyl)methylidene]-1-[(3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxocyclopenta[b]indol-1-yl]cyclopenta[b]indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17-,26-18- |
| InChI Key | CGZKSPLDUIRCIO-MFYXSQMNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H20N2O4 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CS-0045283 |
| 3,3'-Bis((Z)-4-hydroxybenzylidene)-[1,1'-bi(cyclopenta[b]indole)]-2,2'(3H,3'H)-dione |
![2D Structure of 3,3'-Bis((Z)-4-hydroxybenzylidene)-[1,1'-bi(cyclopenta[b]indole)]-2,2'(3H,3'H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0c3e7f80-8555-11ee-9378-a92415f555be.jpg "2D Structure of 3,3'-Bis((Z)-4-hydroxybenzylidene)-[1,1'-bi(cyclopenta[b]indole)]-2,2'(3H,3'H)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7853 | 78.53% |
| OATP2B1 inhibitior | - | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein substrate | - | 0.9176 | 91.76% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.5094 | 50.94% |
| CYP2C9 inhibition | + | 0.8100 | 81.00% |
| CYP2C19 inhibition | + | 0.5411 | 54.11% |
| CYP2D6 inhibition | - | 0.5906 | 59.06% |
| CYP1A2 inhibition | + | 0.8645 | 86.45% |
| CYP2C8 inhibition | - | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | + | 0.8030 | 80.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7343 | 73.43% |
| Carcinogenicity (trinary) | Non-required | 0.4685 | 46.85% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.6833 | 68.33% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5642 | 56.42% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7961 | 79.61% |
| Acute Oral Toxicity (c) | III | 0.4795 | 47.95% |
| Estrogen receptor binding | + | 0.8539 | 85.39% |
| Androgen receptor binding | + | 0.9541 | 95.41% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.7613 | 76.13% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.8320 | 83.20% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.70% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.68% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.37% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.37% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.47% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.58% | 94.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.09% | 97.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.02% | 90.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.40% | 96.67% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 80.00% | 83.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137346622 |
| LOTUS | LTS0178199 |
| wikiData | Q104402468 |