5,16-Dihydroxy-9-(hydroxymethyl)-5,10-dimethyl-12-(2-methylpropyl)-19-oxa-13-azapentacyclo[14.2.1.01,6.07,15.011,15]nonadec-8-en-14-one
| Internal ID | 76d47f3f-42ce-41a7-a3e2-067507c7ba91 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5,16-dihydroxy-9-(hydroxymethyl)-5,10-dimethyl-12-(2-methylpropyl)-19-oxa-13-azapentacyclo[14.2.1.01,6.07,15.011,15]nonadec-8-en-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO5/c1-13(2)10-17-18-14(3)15(12-26)11-16-19-21(4,28)6-5-7-22(19)8-9-23(29,30-22)24(16,18)20(27)25-17/h11,13-14,16-19,26,28-29H,5-10,12H2,1-4H3,(H,25,27) |
| InChI Key | QATSZQQBBVIJIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5,16-Dihydroxy-9-(hydroxymethyl)-5,10-dimethyl-12-(2-methylpropyl)-19-oxa-13-azapentacyclo[14.2.1.01,6.07,15.011,15]nonadec-8-en-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/016f43e0-8657-11ee-b188-cbd43d4f7903.jpg "2D Structure of 5,16-Dihydroxy-9-(hydroxymethyl)-5,10-dimethyl-12-(2-methylpropyl)-19-oxa-13-azapentacyclo[14.2.1.01,6.07,15.011,15]nonadec-8-en-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | + | 0.5461 | 54.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6200 | 62.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6689 | 66.89% |
| P-glycoprotein inhibitior | - | 0.8007 | 80.07% |
| P-glycoprotein substrate | - | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | - | 0.7713 | 77.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5194 | 51.94% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9867 | 98.67% |
| Skin irritation | - | 0.7048 | 70.48% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5191 | 51.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6262 | 62.62% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5895 | 58.95% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4825 | 48.25% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | + | 0.7525 | 75.25% |
| Glucocorticoid receptor binding | + | 0.7743 | 77.43% |
| Aromatase binding | + | 0.7210 | 72.10% |
| PPAR gamma | + | 0.5588 | 55.88% |
| Honey bee toxicity | - | 0.8222 | 82.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8862 | 88.62% |
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 | 95.88% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.39% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.01% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.71% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.67% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.25% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.37% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.78% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.17% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.38% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.35% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.88% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.20% | 85.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.06% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814068 |
| LOTUS | LTS0044349 |
| wikiData | Q104195640 |