19-(1a,2-Dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
| Internal ID | 1fe5ee24-9d2f-48d7-8963-277b87fd53e0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N2O6/c1-16-8-7-10-20-27-30(4,39-27)18(3)25-22(15-31-19-9-5-6-11-21(19)34-29(31)40-31)33-28(38)32(20,25)24(36)13-12-23(35)26(37)17(2)14-16/h5-7,9-11,14,16,18,20,22,25,27,29,34H,8,12-13,15H2,1-4H3,(H,33,38) |
| InChI Key | FVRJOQMWAMTJEP-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) | 117.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 19-(1a,2-Dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/7cdb6a90-85c8-11ee-ab3b-c56402c45ce0.jpg "2D Structure of 19-(1a,2-Dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | - | 0.7933 | 79.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6089 | 60.89% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | + | 0.8408 | 84.08% |
| P-glycoprotein substrate | + | 0.6592 | 65.92% |
| CYP3A4 substrate | + | 0.7073 | 70.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.6713 | 67.13% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.6043 | 60.43% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | + | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | + | 0.6062 | 60.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4363 | 43.63% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7332 | 73.32% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.4260 | 42.60% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.8192 | 81.92% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.6907 | 69.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5282 | 52.82% |
| Fish aquatic toxicity | + | 0.7967 | 79.67% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.74% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.43% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.88% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.44% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.30% | 88.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.21% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.99% | 89.63% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.60% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.25% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.71% | 92.97% |
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 | 162868527 |
| LOTUS | LTS0042787 |
| wikiData | Q104166822 |