12,25-Dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
| Internal ID | 5f3f0611-a2b8-43bd-95bf-6a522b9485b1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N4O4/c1-7-27(3,4)31-29(39,19-13-9-11-15-21(19)33-31)17-23-26(38)36-24(25(37)35(23)31)18-30(40)20-14-10-12-16-22(20)34-32(30,36)28(5,6)8-2/h7-16,23-24,33-34,39-40H,1-2,17-18H2,3-6H3 |
| InChI Key | CXDDBHFLLPBKRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N4O4 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.27365564 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 12,25-Dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/55d961e0-8701-11ee-a499-89dd98d72c06.jpg "2D Structure of 12,25-Dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8903 | 89.03% |
| Caco-2 | - | 0.7640 | 76.40% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8714 | 87.14% |
| BSEP inhibitior | + | 0.8696 | 86.96% |
| P-glycoprotein inhibitior | + | 0.7191 | 71.91% |
| P-glycoprotein substrate | - | 0.8442 | 84.42% |
| CYP3A4 substrate | + | 0.5810 | 58.10% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.7225 | 72.25% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.8547 | 85.47% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | - | 0.8709 | 87.09% |
| CYP inhibitory promiscuity | - | 0.7983 | 79.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5396 | 53.96% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8133 | 81.33% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5478 | 54.78% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.6787 | 67.87% |
| Androgen receptor binding | + | 0.7733 | 77.33% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.6692 | 66.92% |
| Aromatase binding | + | 0.5603 | 56.03% |
| PPAR gamma | + | 0.7232 | 72.32% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8786 | 87.86% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.39% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.72% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.44% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.07% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.63% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 18755215 |
| LOTUS | LTS0173596 |
| wikiData | Q103818134 |