[13-Hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.019,23]pentacosa-1(24),4,6,10,18-pentaen-9-yl] carbamate
| Internal ID | de07545b-347c-4e58-9120-206aaf0b07b7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.019,23]pentacosa-1(24),4,6,10,18-pentaen-9-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46N2O10/c1-17-12-21-26(36)22(15-32(31(5,6)39)28(21)42-16-43-32)34-29(37)18(2)10-9-11-23(40-7)27(44-30(33)38)20(4)14-19(3)25(35)24(13-17)41-8/h9-11,14-15,17,19,23-25,27,35,39H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37) |
| InChI Key | YKDKEARSLSHDPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46N2O10 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.31524567 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [13-Hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.019,23]pentacosa-1(24),4,6,10,18-pentaen-9-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/04bf28a0-8117-11ee-9e77-dd35d3b750ee.jpg "2D Structure of [13-Hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.019,23]pentacosa-1(24),4,6,10,18-pentaen-9-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.8394 | 83.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5935 | 59.35% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | + | 0.8566 | 85.66% |
| P-glycoprotein substrate | + | 0.8745 | 87.45% |
| CYP3A4 substrate | + | 0.7109 | 71.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7311 | 73.11% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.7840 | 78.40% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.7705 | 77.05% |
| CYP2C8 inhibition | + | 0.6637 | 66.37% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4538 | 45.38% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4636 | 46.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8310 | 83.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.5668 | 56.68% |
| Estrogen receptor binding | + | 0.8118 | 81.18% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.8414 | 84.14% |
| Aromatase binding | + | 0.7023 | 70.23% |
| PPAR gamma | + | 0.7364 | 73.64% |
| Honey bee toxicity | - | 0.6463 | 64.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9266 | 92.66% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.73% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.55% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.44% | 91.07% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.09% | 92.68% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.74% | 95.71% |
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 | 73320923 |
| LOTUS | LTS0209637 |
| wikiData | Q104201788 |