[8,9,16-Trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | 6b6f7dda-fdb4-4c10-9a3a-fec4aed2e7eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | CCCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)O)COC |
| SMILES (Isomeric) | CCCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)O)COC |
| InChI | InChI=1S/C27H43NO8/c1-6-9-28-12-24(13-33-3)8-7-18(30)26-16-10-15-17(34-4)11-25(31,19(16)20(15)36-14(2)29)27(32,23(26)28)22(35-5)21(24)26/h15-23,30-32H,6-13H2,1-5H3 |
| InChI Key | CCBDRUXJHRUQCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H43NO8 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.29886733 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [8,9,16-Trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ce4ce60-8021-11ee-97db-b382d3d2e754.jpg "2D Structure of [8,9,16-Trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6095 | 60.95% |
| Caco-2 | - | 0.7206 | 72.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4973 | 49.73% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6724 | 67.24% |
| P-glycoprotein inhibitior | - | 0.7410 | 74.10% |
| P-glycoprotein substrate | + | 0.6743 | 67.43% |
| CYP3A4 substrate | + | 0.7391 | 73.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.9356 | 93.56% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.9431 | 94.31% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7234 | 72.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6602 | 66.02% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6388 | 63.88% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | I | 0.3712 | 37.12% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | - | 0.5138 | 51.38% |
| Aromatase binding | + | 0.6982 | 69.82% |
| PPAR gamma | + | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.7228 | 72.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | - | 0.4569 | 45.69% |
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 | 99.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.97% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.98% | 85.14% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 92.25% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.05% | 96.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.55% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.59% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.36% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.05% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.57% | 97.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.62% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.44% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.19% | 98.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.51% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.46% | 95.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.35% | 95.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.29% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.05% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.02% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.67% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.16% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 82.99% | 96.01% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.95% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.85% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.80% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.24% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.28% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.11% | 93.03% |
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 | 163085608 |
| LOTUS | LTS0027642 |
| wikiData | Q104953041 |