(2S,6R,10S,11S)-11-buta-1,3-dienyl-2-penta-2,4-dienyl-1-azaspiro[5.5]undecan-10-ol
| Internal ID | ff91ae88-b2ad-401a-9c1d-294b99bd7157 |
| Taxonomy | Alkaloids and derivatives > Histrionicotoxins |
| IUPAC Name | (2S,6R,10S,11S)-11-buta-1,3-dienyl-2-penta-2,4-dienyl-1-azaspiro[5.5]undecan-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h3-7,12,16-18,20-21H,1-2,8-11,13-15H2/t16-,17-,18+,19-/m1/s1 |
| InChI Key | DQLZNDOWVBOLDA-AKHDSKFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H29NO |
| Molecular Weight | 287.40 g/mol |
| Exact Mass | 287.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,6R,10S,11S)-11-buta-1,3-dienyl-2-penta-2,4-dienyl-1-azaspiro[5.5]undecan-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s6r10s11s-11-buta-13-dienyl-2-penta-24-dienyl-1-azaspiro55undecan-10-ol.jpg "2D Structure of (2S,6R,10S,11S)-11-buta-1,3-dienyl-2-penta-2,4-dienyl-1-azaspiro[5.5]undecan-10-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.5301 | 53.01% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4391 | 43.91% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.8456 | 84.56% |
| P-glycoprotein substrate | - | 0.7451 | 74.51% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | + | 0.4283 | 42.83% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.8035 | 80.35% |
| CYP2D6 inhibition | - | 0.7227 | 72.27% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.8602 | 86.02% |
| CYP inhibitory promiscuity | - | 0.8481 | 84.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6524 | 65.24% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.6198 | 61.98% |
| Skin corrosion | - | 0.7669 | 76.69% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4192 | 41.92% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6278 | 62.78% |
| skin sensitisation | - | 0.7561 | 75.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7165 | 71.65% |
| Acute Oral Toxicity (c) | III | 0.6699 | 66.99% |
| Estrogen receptor binding | + | 0.6649 | 66.49% |
| Androgen receptor binding | - | 0.4917 | 49.17% |
| Thyroid receptor binding | - | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | + | 0.6650 | 66.50% |
| Aromatase binding | + | 0.6346 | 63.46% |
| PPAR gamma | + | 0.7451 | 74.51% |
| Honey bee toxicity | - | 0.6266 | 62.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7625 | 76.25% |
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 | 92.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.97% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.12% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.28% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.75% | 95.92% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.16% | 97.93% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.02% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.32% | 93.03% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.25% | 99.29% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.40% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.16% | 94.45% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 82.15% | 95.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.89% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.67% | 98.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.16% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.96% | 97.79% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.81% | 83.57% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.52% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.49% | 91.03% |
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 | 162885354 |
| LOTUS | LTS0193636 |
| wikiData | Q104987024 |