(1R,4E,7S,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
| Internal ID | 3bb4d5cb-e774-4567-9283-b2b0e4c286c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,4E,7S,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol |
| SMILES (Canonical) | CC1=CC=C(C(CC(=CCCC2(C(O2)CC1)C)C)O)C(C)C |
| SMILES (Isomeric) | C/C/1=C\C=C(/[C@H](C/C(=C/CC[C@@]2([C@H](O2)CC1)C)/C)O)\C(C)C |
| InChI | InChI=1S/C20H32O2/c1-14(2)17-10-8-15(3)9-11-19-20(5,22-19)12-6-7-16(4)13-18(17)21/h7-8,10,14,18-19,21H,6,9,11-13H2,1-5H3/b15-8+,16-7+,17-10-/t18-,19+,20+/m0/s1 |
| InChI Key | PCMPUZKTDZWKHY-HYDUYDDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4E,7S,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/114c24f0-86ac-11ee-9b91-8f82158821e6.jpg "2D Structure of (1R,4E,7S,8Z,10E,14R)-1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7407 | 74.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4670 | 46.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | + | 0.9725 | 97.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6190 | 61.90% |
| P-glycoprotein inhibitior | - | 0.8434 | 84.34% |
| P-glycoprotein substrate | - | 0.8023 | 80.23% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.7368 | 73.68% |
| CYP3A4 inhibition | - | 0.7352 | 73.52% |
| CYP2C9 inhibition | - | 0.7389 | 73.89% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | + | 0.5551 | 55.51% |
| CYP2C8 inhibition | - | 0.6946 | 69.46% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | + | 0.5788 | 57.88% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7816 | 78.16% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | + | 0.6516 | 65.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.7440 | 74.40% |
| Estrogen receptor binding | - | 0.5806 | 58.06% |
| Androgen receptor binding | - | 0.5188 | 51.88% |
| Thyroid receptor binding | + | 0.7180 | 71.80% |
| Glucocorticoid receptor binding | + | 0.6052 | 60.52% |
| Aromatase binding | - | 0.6766 | 67.66% |
| PPAR gamma | + | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8330 | 83.30% |
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 | 95.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.20% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.65% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.01% | 86.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.94% | 96.61% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.82% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.62% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.39% | 89.63% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.04% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 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 | 10086404 |
| LOTUS | LTS0237653 |
| wikiData | Q105205878 |