2-(9,32-dihydroxy-10,13,19,20-tetramethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one
| Internal ID | 056c700f-1830-4e6b-bdac-e8b79bf83aad |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | 2-(9,32-dihydroxy-10,13,19,20-tetramethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3 |
| InChI Key | RJNGYXYCHGHJLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H59NO7 |
| Molecular Weight | 677.90 g/mol |
| Exact Mass | 677.42915322 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 7.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-(9,32-dihydroxy-10,13,19,20-tetramethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a7e04850-83e3-11ee-bcaf-cf257ba88bff.jpg "2D Structure of 2-(9,32-dihydroxy-10,13,19,20-tetramethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-4-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5700 | 57.00% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | + | 0.8002 | 80.02% |
| P-glycoprotein substrate | + | 0.7071 | 70.71% |
| CYP3A4 substrate | + | 0.7337 | 73.37% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8330 | 83.30% |
| CYP2C8 inhibition | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5964 | 59.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6993 | 69.93% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5742 | 57.42% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8100 | 81.00% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | + | 0.7123 | 71.23% |
| Thyroid receptor binding | - | 0.5296 | 52.96% |
| Glucocorticoid receptor binding | + | 0.7445 | 74.45% |
| Aromatase binding | + | 0.7021 | 70.21% |
| PPAR gamma | + | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.6799 | 67.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 | 97.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.72% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.77% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.02% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.62% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.72% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.34% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.60% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.88% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
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 | 73123265 |
| LOTUS | LTS0025449 |
| wikiData | Q105237608 |