5,5,9-Trimethyl-1-methylidenespiro[5.5]undec-3-en-10-one
| Internal ID | 388f3653-e047-4581-9c6d-46bf827e7c58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-10-one |
| SMILES (Canonical) | CC1CCC2(CC1=O)C(=C)CC=CC2(C)C |
| SMILES (Isomeric) | CC1CCC2(CC1=O)C(=C)CC=CC2(C)C |
| InChI | InChI=1S/C15H22O/c1-11-7-9-15(10-13(11)16)12(2)6-5-8-14(15,3)4/h5,8,11H,2,6-7,9-10H2,1,3-4H3 |
| InChI Key | ZYEPHLBHZCRIHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,5,9-Trimethyl-1-methylidenespiro[5.5]undec-3-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/559-trimethyl-1-methylidenespiro55undec-3-en-10-one.jpg "2D Structure of 5,5,9-Trimethyl-1-methylidenespiro[5.5]undec-3-en-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8374 | 83.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5587 | 55.87% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | - | 0.2978 | 29.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5757 | 57.57% |
| P-glycoprotein inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein substrate | - | 0.8988 | 89.88% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.5809 | 58.09% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.9274 | 92.74% |
| CYP inhibitory promiscuity | - | 0.8719 | 87.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | + | 0.6320 | 63.20% |
| Skin irritation | + | 0.6499 | 64.99% |
| Skin corrosion | - | 0.9826 | 98.26% |
| Ames mutagenesis | - | 0.8570 | 85.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6835 | 68.35% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | + | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.7114 | 71.14% |
| Estrogen receptor binding | - | 0.9518 | 95.18% |
| Androgen receptor binding | - | 0.5846 | 58.46% |
| Thyroid receptor binding | - | 0.7681 | 76.81% |
| Glucocorticoid receptor binding | - | 0.6959 | 69.59% |
| Aromatase binding | - | 0.8015 | 80.15% |
| PPAR gamma | - | 0.7150 | 71.50% |
| Honey bee toxicity | - | 0.8536 | 85.36% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.57% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.88% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.39% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.78% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.00% | 97.05% |
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 | 74052511 |
| LOTUS | LTS0103197 |
| wikiData | Q105386072 |