(2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol
| Internal ID | 1f42cf88-dbab-44b9-84e7-5862a6721bd4 |
| Taxonomy | Alkaloids and derivatives > Histrionicotoxins |
| IUPAC Name | (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h2,5-6,12,16-18,20-21H,1,7-11,13-15H2/b12-6-/t16-,17-,18+,19-/m1/s1 |
| InChI Key | FQVXLUMKQROGDW-DTRHCTSISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H27NO |
| Molecular Weight | 285.40 g/mol |
| Exact Mass | 285.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cid-21726728.jpg "2D Structure of (2S,6R,10S,11S)-11-[(Z)-but-1-en-3-ynyl]-2-penta-3,4-dienyl-1-azaspiro[5.5]undecan-10-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9548 | 95.48% |
| Caco-2 | - | 0.6399 | 63.99% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4371 | 43.71% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7016 | 70.16% |
| P-glycoprotein inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein substrate | - | 0.6452 | 64.52% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.6712 | 67.12% |
| CYP3A4 inhibition | - | 0.7937 | 79.37% |
| CYP2C9 inhibition | - | 0.7863 | 78.63% |
| CYP2C19 inhibition | - | 0.7458 | 74.58% |
| CYP2D6 inhibition | - | 0.7429 | 74.29% |
| CYP1A2 inhibition | - | 0.7992 | 79.92% |
| CYP2C8 inhibition | - | 0.6513 | 65.13% |
| CYP inhibitory promiscuity | - | 0.7729 | 77.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | - | 0.6373 | 63.73% |
| Skin corrosion | - | 0.7810 | 78.10% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6443 | 64.43% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6249 | 62.49% |
| skin sensitisation | - | 0.7573 | 75.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6981 | 69.81% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | + | 0.5525 | 55.25% |
| Androgen receptor binding | + | 0.5223 | 52.23% |
| Thyroid receptor binding | + | 0.6071 | 60.71% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | - | 0.5225 | 52.25% |
| PPAR gamma | + | 0.5708 | 57.08% |
| Honey bee toxicity | - | 0.7525 | 75.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7020 | 70.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.70% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.24% | 97.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.83% | 95.92% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.45% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.87% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.60% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.80% | 95.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.31% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.72% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.47% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.02% | 93.03% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 82.50% | 97.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.91% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.83% | 89.34% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.34% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
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 | 21726728 |
| LOTUS | LTS0181874 |
| wikiData | Q104999928 |