2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone
| Internal ID | 8bd520d6-fd31-426b-8d1d-c2895ac37a25 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,27-28,33,38H,8,12-13,15H2,1-4H3,(H,34,39) |
| InChI Key | FMJFHKTWWXZEKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O6 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.25733687 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/f4e8a900-83a8-11ee-8d1d-b712be8bce35.jpg "2D Structure of 2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7093 | 70.93% |
| BSEP inhibitior | + | 0.9852 | 98.52% |
| P-glycoprotein inhibitior | + | 0.7842 | 78.42% |
| P-glycoprotein substrate | + | 0.6463 | 64.63% |
| CYP3A4 substrate | + | 0.7159 | 71.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.5636 | 56.36% |
| CYP2C9 inhibition | - | 0.7385 | 73.85% |
| CYP2C19 inhibition | - | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.9103 | 91.03% |
| CYP1A2 inhibition | - | 0.8005 | 80.05% |
| CYP2C8 inhibition | + | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | + | 0.5891 | 58.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6438 | 64.38% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5951 | 59.51% |
| Acute Oral Toxicity (c) | II | 0.4187 | 41.87% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.6514 | 65.14% |
| Thyroid receptor binding | + | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | + | 0.7942 | 79.42% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8171 | 81.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 99.07% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.52% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.79% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.36% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.48% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.06% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.11% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.92% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.87% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.76% | 96.77% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.63% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.40% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
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 | 163063266 |
| LOTUS | LTS0257366 |
| wikiData | Q104166529 |