(1S,4R,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
| Internal ID | 917c7c07-95ac-4e76-9185-84eb690a883e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one |
| SMILES (Canonical) | CC1CCC2C(O2)(CCC(=CC=C(CC(=O)C1)C)C(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@@](O2)(CCC(=CC=C(CC(=O)C1)C)C(C)C)C |
| InChI | InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/t16-,19+,20+/m1/s1 |
| InChI Key | LDROFFAQTPADQI-UXPWSPDFSA-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) | 29.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4R,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s4r14s-4814-trimethyl-11-propan-2-yl-15-oxabicyclo1210pentadeca-810-dien-6-one.jpg "2D Structure of (1S,4R,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7528 | 75.28% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4768 | 47.68% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9757 | 97.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6682 | 66.82% |
| P-glycoprotein inhibitior | - | 0.7020 | 70.20% |
| P-glycoprotein substrate | - | 0.8114 | 81.14% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8009 | 80.09% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.6221 | 62.21% |
| CYP2C19 inhibition | + | 0.6196 | 61.96% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | + | 0.6850 | 68.50% |
| CYP2C8 inhibition | - | 0.8875 | 88.75% |
| CYP inhibitory promiscuity | - | 0.9213 | 92.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9377 | 93.77% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | + | 0.5537 | 55.37% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7701 | 77.01% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.8052 | 80.52% |
| skin sensitisation | + | 0.7536 | 75.36% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7560 | 75.60% |
| Estrogen receptor binding | + | 0.5720 | 57.20% |
| Androgen receptor binding | - | 0.6239 | 62.39% |
| Thyroid receptor binding | - | 0.5999 | 59.99% |
| Glucocorticoid receptor binding | + | 0.6766 | 67.66% |
| Aromatase binding | - | 0.5676 | 56.76% |
| PPAR gamma | - | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.7845 | 78.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8955 | 89.55% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.88% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.89% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.45% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.86% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.41% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.45% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.96% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162969455 |
| LOTUS | LTS0107291 |
| wikiData | Q105150350 |