N-[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]methanimine
| Internal ID | 88f9f799-e375-40f0-8806-2df6ac0089de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | N-[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]methanimine |
| SMILES (Canonical) | CC1CCC(C(C12CCC(=C2)C)N=C)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@H]([C@@]12CCC(=C2)C)N=C)C(C)C |
| InChI | InChI=1S/C16H27N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,5-9H2,1-4H3/t13-,14-,15+,16+/m0/s1 |
| InChI Key | UIFMZXIMBFQLQN-CAOSSQGBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27N |
| Molecular Weight | 233.39 g/mol |
| Exact Mass | 233.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/n-5s6s9s10r-36-dimethyl-9-propan-2-ylspiro45dec-3-en-10-ylmethanimine.jpg "2D Structure of N-[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.8295 | 82.95% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6559 | 65.59% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.8766 | 87.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8391 | 83.91% |
| P-glycoprotein inhibitior | - | 0.8670 | 86.70% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | - | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7638 | 76.38% |
| CYP3A4 inhibition | - | 0.8525 | 85.25% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.7552 | 75.52% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.8006 | 80.06% |
| CYP2C8 inhibition | - | 0.8966 | 89.66% |
| CYP inhibitory promiscuity | - | 0.5947 | 59.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.4999 | 49.99% |
| Eye corrosion | - | 0.9102 | 91.02% |
| Eye irritation | - | 0.6051 | 60.51% |
| Skin irritation | - | 0.5361 | 53.61% |
| Skin corrosion | - | 0.8493 | 84.93% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5982 | 59.82% |
| skin sensitisation | + | 0.6400 | 64.00% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6505 | 65.05% |
| Acute Oral Toxicity (c) | III | 0.6949 | 69.49% |
| Estrogen receptor binding | - | 0.7735 | 77.35% |
| Androgen receptor binding | + | 0.6644 | 66.44% |
| Thyroid receptor binding | + | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | - | 0.7081 | 70.81% |
| Aromatase binding | - | 0.7475 | 74.75% |
| PPAR gamma | - | 0.6922 | 69.22% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 91.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.45% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.82% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.84% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.42% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.97% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.84% | 96.43% |
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 | 162971856 |
| LOTUS | LTS0138208 |
| wikiData | Q105273346 |