(6E,10Z,14E,15aS)-3,6,10,14-tetramethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan
| Internal ID | 1fc3b3ed-d6a6-4a42-a6b7-7e8295acfae2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6E,10Z,14E,15aS)-3,6,10,14-tetramethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-15-7-5-9-16(2)11-12-19-18(4)14-21-20(19)13-17(3)10-6-8-15/h8-9,13,20H,5-7,10-12,14H2,1-4H3/b15-8-,16-9+,17-13+/t20-/m0/s1 |
| InChI Key | REIZGKBBDMCFBK-JLDRCOFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6E,10Z,14E,15aS)-3,6,10,14-tetramethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/6e10z14e15as-361014-tetramethyl-24589121315a-octahydrocyclotetradecabfuran.jpg "2D Structure of (6E,10Z,14E,15aS)-3,6,10,14-tetramethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9090 | 90.90% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5344 | 53.44% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4589 | 45.89% |
| P-glycoprotein inhibitior | - | 0.5076 | 50.76% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | - | 0.5407 | 54.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6997 | 69.97% |
| CYP3A4 inhibition | - | 0.9184 | 91.84% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.6527 | 65.27% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | + | 0.6312 | 63.12% |
| CYP2C8 inhibition | - | 0.8206 | 82.06% |
| CYP inhibitory promiscuity | - | 0.6845 | 68.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4793 | 47.93% |
| Eye corrosion | - | 0.8444 | 84.44% |
| Eye irritation | - | 0.7450 | 74.50% |
| Skin irritation | - | 0.5569 | 55.69% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8287 | 82.87% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5782 | 57.82% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.7431 | 74.31% |
| Estrogen receptor binding | - | 0.8171 | 81.71% |
| Androgen receptor binding | - | 0.6661 | 66.61% |
| Thyroid receptor binding | + | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | - | 0.7334 | 73.34% |
| Aromatase binding | - | 0.7838 | 78.38% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.8440 | 84.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9422 | 94.22% |
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 | 87.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.89% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.49% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132544620 |
| LOTUS | LTS0157938 |
| wikiData | Q105234901 |