(2,19-Dihydroxy-5-methylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate
| Internal ID | e1b62c08-533f-4126-87c0-a84e7c976e63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (2,19-dihydroxy-5-methylspiro[7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-18,2'-oxirane]-12-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC23C4CC5C6(CCC(C5(C2CC1C7(C3O)CO7)C4NC6)O)C |
| SMILES (Isomeric) | CC(=O)OC1CC23C4CC5C6(CCC(C5(C2CC1C7(C3O)CO7)C4NC6)O)C |
| InChI | InChI=1S/C22H31NO5/c1-10(24)28-13-7-20-12-6-14-19(2)4-3-16(25)22(14,17(12)23-8-19)15(20)5-11(13)21(9-27-21)18(20)26/h11-18,23,25-26H,3-9H2,1-2H3 |
| InChI Key | BVGZGEVHAANCGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO5 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,19-Dihydroxy-5-methylspiro[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/e1329460-8672-11ee-aa27-1ddca7852a29.jpg "2D Structure of (2,19-Dihydroxy-5-methylspiro[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 | + | 0.7085 | 70.85% |
| Caco-2 | - | 0.6983 | 69.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6125 | 61.25% |
| OATP2B1 inhibitior | - | 0.7278 | 72.78% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7284 | 72.84% |
| BSEP inhibitior | + | 0.6662 | 66.62% |
| P-glycoprotein inhibitior | - | 0.8147 | 81.47% |
| P-glycoprotein substrate | - | 0.5913 | 59.13% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7652 | 76.52% |
| CYP3A4 inhibition | - | 0.9669 | 96.69% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.7445 | 74.45% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6694 | 66.94% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | + | 0.6172 | 61.72% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.7037 | 70.37% |
| Aromatase binding | + | 0.7609 | 76.09% |
| PPAR gamma | + | 0.5355 | 53.55% |
| Honey bee toxicity | - | 0.6689 | 66.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6048 | 60.48% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.67% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.51% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.64% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.07% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.21% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.08% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.25% | 94.75% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.21% | 98.99% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.00% | 97.28% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.11% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.47% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.69% | 94.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.14% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.87% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.86% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.69% | 92.94% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.02% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.38% | 93.04% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.07% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163060748 |
| LOTUS | LTS0232268 |
| wikiData | Q104946546 |