(1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
| Internal ID | 84cea556-13be-4950-b189-27961ca9509a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane] |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O/c1-13-10-18-9-6-16-17(2,7-3-8-19(16)12-20-19)15(18)5-4-14(13)11-18/h14-16H,1,3-12H2,2H3/t14-,15+,16+,17+,18-,19-/m1/s1 |
| InChI Key | JYNWBNNRIMVSAN-GFAIHXBESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]](https://plantaedb.com/storage/docs/compounds/2023/07/4s-418-epoxy-19-norkaur-16-ene.jpg "2D Structure of (1'S,2S,4'S,9'S,10'R,13'R)-9'-methyl-14'-methylidenespiro[oxirane-2,5'-tetracyclo[11.2.1.01,10.04,9]hexadecane]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7212 | 72.12% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.5611 | 56.11% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7678 | 76.78% |
| P-glycoprotein inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein substrate | - | 0.7506 | 75.06% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.5634 | 56.34% |
| CYP2C19 inhibition | + | 0.6452 | 64.52% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | + | 0.6267 | 62.67% |
| CYP2C8 inhibition | - | 0.6798 | 67.98% |
| CYP inhibitory promiscuity | - | 0.6124 | 61.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.5943 | 59.43% |
| Skin irritation | - | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6826 | 68.26% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5607 | 56.07% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.7290 | 72.90% |
| Estrogen receptor binding | + | 0.6170 | 61.70% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.7503 | 75.03% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.7850 | 78.50% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 96.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 91.02% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.87% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.05% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.93% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.96% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.06% | 97.14% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.45% | 80.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.41% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.83% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.61% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.60% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.02% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |