(2,19-Dihydroxy-5,7-dimethylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate
| Internal ID | bd9ef6f9-0520-4aef-85c6-62974cc5fc25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Danudatine-type diterpenoid alkaloids |
| IUPAC Name | (2,19-dihydroxy-5,7-dimethylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33NO5/c1-11(25)29-14-8-21-13-7-15-20(2)5-4-17(26)23(15,18(13)24(3)9-20)16(21)6-12(14)22(10-28-22)19(21)27/h12-19,26-27H,4-10H2,1-3H3 |
| InChI Key | SNJXXMIUXNTITL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33NO5 |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,19-Dihydroxy-5,7-dimethylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6a357410-8592-11ee-8ce6-478de2ec725f.jpg "2D Structure of (2,19-Dihydroxy-5,7-dimethylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6658 | 66.58% |
| Caco-2 | - | 0.5544 | 55.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7174 | 71.74% |
| OATP2B1 inhibitior | - | 0.7281 | 72.81% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | - | 0.7848 | 78.48% |
| P-glycoprotein substrate | - | 0.5496 | 54.96% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7315 | 73.15% |
| CYP3A4 inhibition | - | 0.8564 | 85.64% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.6882 | 68.82% |
| CYP inhibitory promiscuity | - | 0.9862 | 98.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5215 | 52.15% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4638 | 46.38% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6538 | 65.38% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | III | 0.4041 | 40.41% |
| Estrogen receptor binding | + | 0.6809 | 68.09% |
| Androgen receptor binding | + | 0.6290 | 62.90% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.7039 | 70.39% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.6229 | 62.29% |
| Honey bee toxicity | - | 0.6333 | 63.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5707 | 57.07% |
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 | 97.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.14% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.34% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.97% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.47% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.94% | 91.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.81% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.83% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.49% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.42% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.08% | 91.11% |
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 | 163105999 |
| LOTUS | LTS0010099 |
| wikiData | Q105256505 |