2,11-dihydroxy-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-10,14,16-trione
| Internal ID | d6b1d995-3597-4991-96be-9e215ffba9db |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2,11-dihydroxy-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-10,14,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O6/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/h5-7,9-11,14,16-17,19,22,24,27-28,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39) |
| InChI Key | CVOHSTWUORXTFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O6 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,11-dihydroxy-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-10,14,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8a0f5b20-8663-11ee-b2b6-ef170a53cd7c.jpg "2D Structure of 2,11-dihydroxy-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-10,14,16-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | - | 0.8018 | 80.18% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7093 | 70.93% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein substrate | + | 0.6568 | 65.68% |
| CYP3A4 substrate | + | 0.7197 | 71.97% |
| 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 | + | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | + | 0.5891 | 58.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3775 | 37.75% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| 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 | - | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | II | 0.4187 | 41.87% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.6756 | 67.56% |
| PPAR gamma | + | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.7509 | 75.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.38% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.09% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.12% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.77% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.18% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.46% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.23% | 96.39% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.01% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.47% | 93.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.78% | 95.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.09% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.22% | 97.64% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.17% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.74% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.10% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063264 |
| LOTUS | LTS0107146 |
| wikiData | Q103818093 |