(1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol
| Internal ID | 6481b5ca-24a5-4f8d-b429-df8ade0fe66d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol |
| SMILES (Canonical) | CC1=CC(CC2(C(O2)CC3(CC=C(C3CC1)C(C)C)C)C)O |
| SMILES (Isomeric) | C/C/1=C\[C@@H](C[C@]2([C@H](O2)C[C@]3(CC=C([C@@H]3CC1)C(C)C)C)C)O |
| InChI | InChI=1S/C20H32O2/c1-13(2)16-8-9-19(4)12-18-20(5,22-18)11-15(21)10-14(3)6-7-17(16)19/h8,10,13,15,17-18,21H,6-7,9,11-12H2,1-5H3/b14-10+/t15-,17-,18+,19+,20-/m0/s1 |
| InChI Key | GTWKSBPPTRIYOE-SLJZJXPLSA-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 | 3.70 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/de9fdb30-8519-11ee-a4ac-4f98946a11a8.jpg "2D Structure of (1R,3R,5S,7R,8E,12R)-1,5,9-trimethyl-13-propan-2-yl-4-oxatricyclo[10.3.0.03,5]pentadeca-8,13-dien-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7747 | 77.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5375 | 53.75% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6525 | 65.25% |
| P-glycoprotein inhibitior | - | 0.8061 | 80.61% |
| P-glycoprotein substrate | - | 0.7609 | 76.09% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7163 | 71.63% |
| CYP3A4 inhibition | - | 0.9113 | 91.13% |
| CYP2C9 inhibition | - | 0.6199 | 61.99% |
| CYP2C19 inhibition | - | 0.5351 | 53.51% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | + | 0.6242 | 62.42% |
| CYP2C8 inhibition | - | 0.7698 | 76.98% |
| CYP inhibitory promiscuity | - | 0.8883 | 88.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | + | 0.5506 | 55.06% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6957 | 69.57% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.4926 | 49.26% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5828 | 58.28% |
| Acute Oral Toxicity (c) | III | 0.6723 | 67.23% |
| Estrogen receptor binding | + | 0.6653 | 66.53% |
| Androgen receptor binding | - | 0.5350 | 53.50% |
| Thyroid receptor binding | + | 0.7051 | 70.51% |
| Glucocorticoid receptor binding | + | 0.7248 | 72.48% |
| Aromatase binding | + | 0.6169 | 61.69% |
| PPAR gamma | + | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7560 | 75.60% |
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 | 95.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.11% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.08% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.87% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.60% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.06% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.91% | 87.16% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.84% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.57% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.19% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15690557 |
| LOTUS | LTS0025029 |
| wikiData | Q105019571 |