(2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
| Internal ID | 1c5ba26a-7aeb-4bec-9760-500fcf4d5d6c |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-17(2)9-6-10-19(4)14(17)7-11-18(3)13-16-20(5,21-16)12-8-15(18)19/h14-16H,6-13H2,1-5H3/t14-,15?,16+,18-,19-,20-/m0/s1 |
| InChI Key | XLDXFKILDJRZEE-QWYICFJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane](https://plantaedb.com/storage/docs/compounds/2023/11/2s7s10s12r14s-2661014-pentamethyl-13-oxatetracyclo86002701214hexadecane.jpg "2D Structure of (2S,7S,10S,12R,14S)-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.7526 | 75.26% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4988 | 49.88% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9706 | 97.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8332 | 83.32% |
| P-glycoprotein inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | + | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.7277 | 72.77% |
| CYP3A4 inhibition | - | 0.9380 | 93.80% |
| CYP2C9 inhibition | + | 0.5105 | 51.05% |
| CYP2C19 inhibition | + | 0.5639 | 56.39% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.5176 | 51.76% |
| CYP2C8 inhibition | - | 0.7112 | 71.12% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.8959 | 89.59% |
| Eye irritation | - | 0.5537 | 55.37% |
| Skin irritation | - | 0.6137 | 61.37% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5608 | 56.08% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5708 | 57.08% |
| Acute Oral Toxicity (c) | III | 0.7258 | 72.58% |
| Estrogen receptor binding | + | 0.7109 | 71.09% |
| Androgen receptor binding | - | 0.5606 | 56.06% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | + | 0.5502 | 55.02% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | - | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8996 | 89.96% |
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 | 94.42% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.59% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.98% | 95.38% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 87.71% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.18% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.13% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.12% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.45% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.43% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.78% | 92.98% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.71% | 85.30% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.19% | 88.81% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.99% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.37% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.10% | 93.04% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.99% | 99.35% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.84% | 98.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163195567 |
| LOTUS | LTS0257973 |
| wikiData | Q105329914 |