5-Methyl-6-(5-methyl-4-methylidenehexylidene)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-ol
| Internal ID | bbfa948a-f623-4fa6-8d86-0c9a94a1da7a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 5-methyl-6-(5-methyl-4-methylidenehexylidene)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O2/c1-18(2)19(3)6-5-7-20-8-9-23-25(20,4)13-12-24-26-14-11-22(28)16-21(26)10-15-27(23,24)29-17-26/h7,18,21-24,28H,3,5-6,8-17H2,1-2,4H3 |
| InChI Key | FTLICNMHWMKCKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-Methyl-6-(5-methyl-4-methylidenehexylidene)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-ol](https://plantaedb.com/storage/docs/compounds/2023/11/83ec6a70-80ee-11ee-8181-67b041c8004e.jpg "2D Structure of 5-Methyl-6-(5-methyl-4-methylidenehexylidene)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5265 | 52.65% |
| OATP2B1 inhibitior | - | 0.7296 | 72.96% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein inhibitior | - | 0.6277 | 62.77% |
| P-glycoprotein substrate | + | 0.5271 | 52.71% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.6877 | 68.77% |
| CYP3A4 inhibition | - | 0.7028 | 70.28% |
| CYP2C9 inhibition | - | 0.7425 | 74.25% |
| CYP2C19 inhibition | - | 0.6514 | 65.14% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.4945 | 49.45% |
| CYP inhibitory promiscuity | - | 0.6726 | 67.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | - | 0.6440 | 64.40% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6491 | 64.91% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.6688 | 66.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5449 | 54.49% |
| Acute Oral Toxicity (c) | III | 0.7171 | 71.71% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.6113 | 61.13% |
| Thyroid receptor binding | + | 0.6889 | 68.89% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.7551 | 75.51% |
| PPAR gamma | + | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.7309 | 73.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 99.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.17% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.22% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.06% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.94% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.76% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.32% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.19% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.19% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.51% | 99.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.50% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162921868 |
| LOTUS | LTS0174674 |
| wikiData | Q104166761 |