(1R,3R,8E)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
| Internal ID | 3fc05a03-5dd2-4366-b31a-b17357265b49 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (1R,3R,8E)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CC3(CC(=O)C(=C(C)C)C3CC1)C)C |
| SMILES (Isomeric) | C/C/1=C\CCC2([C@H](O2)C[C@@]3(CC(=O)C(=C(C)C)C3CC1)C)C |
| InChI | InChI=1S/C20H30O2/c1-13(2)18-15-9-8-14(3)7-6-10-20(5)17(22-20)12-19(15,4)11-16(18)21/h7,15,17H,6,8-12H2,1-5H3/b14-7+/t15?,17-,19+,20?/m1/s1 |
| InChI Key | WIQJIYQQVYRKPQ-SKYHVJMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,8E)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r3r8e-159-trimethyl-13-propan-2-ylidene-4-oxatricyclo1030035pentadec-8-en-14-one.jpg "2D Structure of (1R,3R,8E)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9028 | 90.28% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4918 | 49.18% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7613 | 76.13% |
| P-glycoprotein inhibitior | - | 0.6449 | 64.49% |
| P-glycoprotein substrate | - | 0.8307 | 83.07% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.7712 | 77.12% |
| CYP2C19 inhibition | - | 0.5245 | 52.45% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | + | 0.6882 | 68.82% |
| CYP2C8 inhibition | - | 0.7681 | 76.81% |
| CYP inhibitory promiscuity | - | 0.8757 | 87.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.7477 | 74.77% |
| Skin irritation | + | 0.5878 | 58.78% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.7582 | 75.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8992 | 89.92% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5180 | 51.80% |
| skin sensitisation | + | 0.7038 | 70.38% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.6687 | 66.87% |
| Estrogen receptor binding | + | 0.5940 | 59.40% |
| Androgen receptor binding | - | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.6385 | 63.85% |
| Glucocorticoid receptor binding | + | 0.7128 | 71.28% |
| Aromatase binding | + | 0.6222 | 62.22% |
| PPAR gamma | + | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 | 95.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.88% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.11% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.30% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.45% | 95.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.81% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.22% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.09% | 90.00% |
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 | 5387561 |
| LOTUS | LTS0216918 |
| wikiData | Q105306441 |