(1R,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
| Internal ID | a73c2f36-ee30-4298-a0a3-a317a41d39b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one |
| SMILES (Canonical) | CC1=CCCC(=CC(=O)CC2(C(O2)CC(CC1)C(=C)C)C)C |
| SMILES (Isomeric) | CC1=CCCC(=CC(=O)C[C@@]2([C@H](O2)C[C@@H](CC1)C(=C)C)C)C |
| InChI | InChI=1S/C20H30O2/c1-14(2)17-10-9-15(3)7-6-8-16(4)11-18(21)13-20(5)19(12-17)22-20/h7,11,17,19H,1,6,8-10,12-13H2,2-5H3/t17-,19-,20-/m1/s1 |
| InChI Key | UCOLQSNNKIYDRU-MISYRCLQSA-N |
| Popularity | 1 reference 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 | 4.10 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r12r14r-159-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo1210pentadeca-48-dien-3-one.jpg "2D Structure of (1R,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7996 | 79.96% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4081 | 40.81% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5518 | 55.18% |
| P-glycoprotein inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein substrate | - | 0.8064 | 80.64% |
| CYP3A4 substrate | + | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.6412 | 64.12% |
| CYP2C19 inhibition | + | 0.5312 | 53.12% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | + | 0.8317 | 83.17% |
| CYP2C8 inhibition | - | 0.6596 | 65.96% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9341 | 93.41% |
| Eye irritation | - | 0.7748 | 77.48% |
| Skin irritation | + | 0.5345 | 53.45% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8410 | 84.10% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.6097 | 60.97% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7898 | 78.98% |
| Acute Oral Toxicity (c) | III | 0.7179 | 71.79% |
| Estrogen receptor binding | + | 0.5801 | 58.01% |
| Androgen receptor binding | - | 0.5274 | 52.74% |
| Thyroid receptor binding | - | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.6199 | 61.99% |
| Aromatase binding | - | 0.5338 | 53.38% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9225 | 92.25% |
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 | 99.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.23% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.54% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.48% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.36% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.17% | 86.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.27% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.06% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
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 | 162948449 |
| LOTUS | LTS0134543 |
| wikiData | Q105270026 |