(2R,5R,6R,11S,14S)-6,11-dimethyl-5-[(2R)-6-methylheptan-2-yl]-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),16-dien-14-ol
| Internal ID | c17bb183-d15c-4015-ace7-3637bcdc2d19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R,5R,6R,11S,14S)-6,11-dimethyl-5-[(2R)-6-methylheptan-2-yl]-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),16-dien-14-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCOC3=C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCOC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H44O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-14-26(20,4)25(22)29-16-15-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1 |
| InChI Key | KWWIDBSRZVKILE-BXAZICILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R,5R,6R,11S,14S)-6,11-dimethyl-5-[(2R)-6-methylheptan-2-yl]-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),16-dien-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8dce1a20-86f0-11ee-947a-3dd8b5f77ad4.jpg "2D Structure of (2R,5R,6R,11S,14S)-6,11-dimethyl-5-[(2R)-6-methylheptan-2-yl]-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),16-dien-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7147 | 71.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5811 | 58.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | - | 0.4932 | 49.32% |
| P-glycoprotein substrate | + | 0.6786 | 67.86% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.6262 | 62.62% |
| CYP2D6 substrate | - | 0.6964 | 69.64% |
| CYP3A4 inhibition | - | 0.8390 | 83.90% |
| CYP2C9 inhibition | - | 0.8287 | 82.87% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | - | 0.6351 | 63.51% |
| CYP inhibitory promiscuity | - | 0.7720 | 77.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5993 | 59.93% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.6628 | 66.28% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4408 | 44.08% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.6068 | 60.68% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7290 | 72.90% |
| Acute Oral Toxicity (c) | III | 0.5934 | 59.34% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.7818 | 78.18% |
| Thyroid receptor binding | + | 0.6914 | 69.14% |
| Glucocorticoid receptor binding | + | 0.7882 | 78.82% |
| Aromatase binding | - | 0.5064 | 50.64% |
| PPAR gamma | + | 0.5754 | 57.54% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 95.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.63% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.04% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.89% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.19% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.24% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.19% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.05% | 85.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.78% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.37% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53381440 |
| LOTUS | LTS0174369 |
| wikiData | Q105147187 |