6-Hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione
| Internal ID | b16ee4ae-95a9-4bc6-a1e2-6e9df0648ef0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles |
| IUPAC Name | 6-hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione |
| SMILES (Canonical) | CC1CC=CC2CCC3(C4=C(CC5C3(C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)N5)C)C6=CC=CC=C6N4)C |
| SMILES (Isomeric) | CC1CC=CC2CCC3(C4=C(CC5C3(C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)N5)C)C6=CC=CC=C6N4)C |
| InChI | InChI=1S/C32H36N2O4/c1-18-8-7-9-20-14-15-30(3)28-22(21-10-5-6-11-23(21)33-28)17-25-31(30,4)32(20,29(38)34-25)26(36)13-12-24(35)27(37)19(2)16-18/h5-7,9-13,16,18,20,25,27,33,37H,8,14-15,17H2,1-4H3,(H,34,38) |
| InChI Key | CNOXPHKUUAMNSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O4 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26750763 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d7b5cd60-86a3-11ee-9cb8-854562875201.jpg "2D Structure of 6-Hydroxy-7,9,16,30-tetramethyl-18,28-diazahexacyclo[14.13.1.01,13.017,25.019,24.027,30]triaconta-3,7,11,17(25),19,21,23-heptaene-2,5,29-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.7817 | 78.17% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6788 | 67.88% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8358 | 83.58% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6393 | 63.93% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.7617 | 76.17% |
| P-glycoprotein substrate | + | 0.6993 | 69.93% |
| CYP3A4 substrate | + | 0.7327 | 73.27% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8050 | 80.50% |
| CYP2C9 inhibition | - | 0.6229 | 62.29% |
| CYP2C19 inhibition | - | 0.6429 | 64.29% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | - | 0.5393 | 53.93% |
| CYP2C8 inhibition | + | 0.6773 | 67.73% |
| CYP inhibitory promiscuity | - | 0.5139 | 51.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4823 | 48.23% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5218 | 52.18% |
| Acute Oral Toxicity (c) | II | 0.3791 | 37.91% |
| Estrogen receptor binding | + | 0.7772 | 77.72% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.7780 | 77.80% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.7566 | 75.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 98.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.72% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.56% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.04% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.89% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.54% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.26% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.75% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.40% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.52% | 94.80% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.66% | 97.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.39% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.15% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.95% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815445 |
| LOTUS | LTS0231263 |
| wikiData | Q103817887 |