(1S,6S,8Z,13R,15E,17R,18S,20S,21S,22S)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde
| Internal ID | 98099446-8de5-4fb9-9268-dbb6512ed244 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | (1S,6S,8Z,13R,15E,17R,18S,20S,21S,22S)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H37NO7/c1-18-9-7-13-22(17-33)29-25(37-29)16-26(34)38-39-31-23(14-8-10-18)28(35)20(3)19(2)27(31)24(32-30(31)36)15-21-11-5-4-6-12-21/h4-6,8,11-12,14,17-19,23-25,27-28,35H,3,7,9-10,13,15-16H2,1-2H3,(H,32,36)/b14-8+,29-22-/t18-,19-,23-,24+,25+,27+,28-,31-/m1/s1 |
| InChI Key | HMZOTJQYCSCDHG-WMDQLADKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H37NO7 |
| Molecular Weight | 535.60 g/mol |
| Exact Mass | 535.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,6S,8Z,13R,15E,17R,18S,20S,21S,22S)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5591c4c0-855e-11ee-ae65-49523af0f504.jpg "2D Structure of (1S,6S,8Z,13R,15E,17R,18S,20S,21S,22S)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.8235 | 82.35% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7881 | 78.81% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.6814 | 68.14% |
| P-glycoprotein substrate | + | 0.6649 | 66.49% |
| CYP3A4 substrate | + | 0.6998 | 69.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.5828 | 58.28% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.7719 | 77.19% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.7095 | 70.95% |
| CYP inhibitory promiscuity | - | 0.7165 | 71.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Danger | 0.4765 | 47.65% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | - | 0.7144 | 71.44% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5809 | 58.09% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6785 | 67.85% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5222 | 52.22% |
| Acute Oral Toxicity (c) | III | 0.4980 | 49.80% |
| Estrogen receptor binding | + | 0.7173 | 71.73% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.5916 | 59.16% |
| PPAR gamma | + | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.7346 | 73.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.34% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.28% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.69% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.96% | 96.37% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.26% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.40% | 91.07% |
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 | 163188909 |
| LOTUS | LTS0039539 |
| wikiData | Q105030768 |