14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone
| Internal ID | 4a636ebd-c6a8-474e-a335-7155f40a498a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone |
| SMILES (Canonical) | CC1CC=CC2C(C(=C)C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O |
| SMILES (Isomeric) | CC1CC=CC2C(C(=C)C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O |
| InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39) |
| InChI Key | PTPJKVDJLHYTML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O5 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/dfe1c860-86d1-11ee-942e-e5b2b63113c6.jpg "2D Structure of 14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.8407 | 84.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7093 | 70.93% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.6818 | 68.18% |
| P-glycoprotein substrate | + | 0.5958 | 59.58% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6171 | 61.71% |
| CYP2C9 inhibition | - | 0.7310 | 73.10% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | + | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | + | 0.5758 | 57.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4183 | 41.83% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7584 | 75.84% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5517 | 55.17% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.4027 | 40.27% |
| Estrogen receptor binding | + | 0.7415 | 74.15% |
| Androgen receptor binding | + | 0.6354 | 63.54% |
| Thyroid receptor binding | + | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | + | 0.6611 | 66.11% |
| Honey bee toxicity | - | 0.7152 | 71.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8794 | 87.94% |
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 | 98.71% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.53% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.49% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.21% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.78% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.53% | 88.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.46% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.76% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.58% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.15% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.14% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.64% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.68% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.15% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.02% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.84% | 97.79% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.59% | 96.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.07% | 96.25% |
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 | 74037378 |
| LOTUS | LTS0087494 |
| wikiData | Q104195418 |