(2S)-2-[(1R,4S,7Z,9R,14S,16S,17R,26R,29R,30S,32R)-29,32-dihydroxy-7,10,16,17-tetramethyl-24-methylidene-34,35,36-trioxa-19-azahexacyclo[28.3.1.11,4.126,30.09,14.014,20]hexatriaconta-7,10,19-trien-11-yl]-4-methyl-2H-furan-5-one
| Internal ID | e7633903-ce3f-4ef0-a10c-10893b3291bb |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (2S)-2-[(1R,4S,7Z,9R,14S,16S,17R,26R,29R,30S,32R)-29,32-dihydroxy-7,10,16,17-tetramethyl-24-methylidene-34,35,36-trioxa-19-azahexacyclo[28.3.1.11,4.126,30.09,14.014,20]hexatriaconta-7,10,19-trien-11-yl]-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H61NO7/c1-25-8-7-9-37-40(21-28(4)29(5)24-43-37)16-15-34(36-20-27(3)39(46)47-36)30(6)35(40)19-26(2)10-11-32-14-17-41(48-32)22-31(44)23-42(50-41)38(45)13-12-33(18-25)49-42/h19-20,28-29,31-33,35-36,38,44-45H,1,7-18,21-24H2,2-6H3/b26-19-/t28-,29-,31+,32-,33+,35+,36-,38+,40-,41+,42-/m0/s1 |
| InChI Key | KLNQADXHUOWMOW-KNGONQLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H61NO7 |
| Molecular Weight | 691.90 g/mol |
| Exact Mass | 691.44480328 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 7.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,4S,7Z,9R,14S,16S,17R,26R,29R,30S,32R)-29,32-dihydroxy-7,10,16,17-tetramethyl-24-methylidene-34,35,36-trioxa-19-azahexacyclo[28.3.1.11,4.126,30.09,14.014,20]hexatriaconta-7,10,19-trien-11-yl]-4-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/566a8810-7ef3-11ee-bfff-c7a52adc166d.jpg "2D Structure of (2S)-2-[(1R,4S,7Z,9R,14S,16S,17R,26R,29R,30S,32R)-29,32-dihydroxy-7,10,16,17-tetramethyl-24-methylidene-34,35,36-trioxa-19-azahexacyclo[28.3.1.11,4.126,30.09,14.014,20]hexatriaconta-7,10,19-trien-11-yl]-4-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | - | 0.8199 | 81.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5700 | 57.00% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.7959 | 79.59% |
| P-glycoprotein substrate | + | 0.7083 | 70.83% |
| CYP3A4 substrate | + | 0.7335 | 73.35% |
| 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 | + | 0.7501 | 75.01% |
| 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 | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5531 | 55.31% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7016 | 70.16% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.7939 | 79.39% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | - | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.7246 | 72.46% |
| Aromatase binding | + | 0.6906 | 69.06% |
| PPAR gamma | + | 0.6658 | 66.58% |
| Honey bee toxicity | - | 0.6791 | 67.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 97.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.85% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.22% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.90% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.39% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.16% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.25% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.04% | 96.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.22% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.23% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.10% | 82.38% |
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 | 163104733 |
| LOTUS | LTS0244819 |
| wikiData | Q105142714 |