2-Hydroxy-1-(11-hydroxy-18-methoxy-2,5-dimethyl-8-propan-2-yl-19-oxa-15-azapentacyclo[11.6.1.02,10.05,9.017,20]icosa-8,13,15,17(20)-tetraen-16-yl)ethanone
| Internal ID | c1073523-8e99-40a1-a8db-77a9015a5a9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-hydroxy-1-(11-hydroxy-18-methoxy-2,5-dimethyl-8-propan-2-yl-19-oxa-15-azapentacyclo[11.6.1.02,10.05,9.017,20]icosa-8,13,15,17(20)-tetraen-16-yl)ethanone |
| SMILES (Canonical) | CC(C)C1=C2C3C(CC4=CN=C(C5=C4C(C3(CCC2(CC1)C)C)OC5OC)C(=O)CO)O |
| SMILES (Isomeric) | CC(C)C1=C2C3C(CC4=CN=C(C5=C4C(C3(CCC2(CC1)C)C)OC5OC)C(=O)CO)O |
| InChI | InChI=1S/C26H35NO5/c1-13(2)15-6-7-25(3)8-9-26(4)21(20(15)25)16(29)10-14-11-27-22(17(30)12-28)19-18(14)23(26)32-24(19)31-5/h11,13,16,21,23-24,28-29H,6-10,12H2,1-5H3 |
| InChI Key | GOSSDHHYVCWSCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H35NO5 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 88.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-1-(11-hydroxy-18-methoxy-2,5-dimethyl-8-propan-2-yl-19-oxa-15-azapentacyclo[11.6.1.02,10.05,9.017,20]icosa-8,13,15,17(20)-tetraen-16-yl)ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ef7647f0-85a8-11ee-879e-e1178218bec1.jpg "2D Structure of 2-Hydroxy-1-(11-hydroxy-18-methoxy-2,5-dimethyl-8-propan-2-yl-19-oxa-15-azapentacyclo[11.6.1.02,10.05,9.017,20]icosa-8,13,15,17(20)-tetraen-16-yl)ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.5366 | 53.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6948 | 69.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8198 | 81.98% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein substrate | + | 0.5407 | 54.07% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7482 | 74.82% |
| CYP2C9 inhibition | - | 0.8073 | 80.73% |
| CYP2C19 inhibition | - | 0.7949 | 79.49% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | - | 0.6027 | 60.27% |
| CYP2C8 inhibition | + | 0.5067 | 50.67% |
| CYP inhibitory promiscuity | - | 0.6262 | 62.62% |
| UGT catelyzed | - | 0.7841 | 78.41% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5142 | 51.42% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7296 | 72.96% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.6755 | 67.55% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7597 | 75.97% |
| Acute Oral Toxicity (c) | III | 0.6176 | 61.76% |
| Estrogen receptor binding | + | 0.7630 | 76.30% |
| Androgen receptor binding | + | 0.6701 | 67.01% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.8067 | 80.67% |
| Aromatase binding | + | 0.7389 | 73.89% |
| PPAR gamma | + | 0.5324 | 53.24% |
| Honey bee toxicity | - | 0.6632 | 66.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.8638 | 86.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.39% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.92% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.98% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.72% | 91.07% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.36% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.02% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.80% | 97.53% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.31% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.31% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.41% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.05% | 90.00% |
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 | 162816072 |
| LOTUS | LTS0172248 |
| wikiData | Q105107119 |