(1S,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one
| Internal ID | c343fac5-258a-40c4-8d92-382cccaf1488 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,23)13-16(21)12-15(3)6-7-17(22)19(5,24-20)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/t15-,17+,18+,19-,20-/m0/s1 |
| InChI Key | TYJFOJHXLQVEJU-VRCPBSEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4f06a5d0-85d1-11ee-a48f-2be2bba4685f.jpg "2D Structure of (1S,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.6562 | 65.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6503 | 65.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7135 | 71.35% |
| BSEP inhibitior | - | 0.7130 | 71.30% |
| P-glycoprotein inhibitior | - | 0.8606 | 86.06% |
| P-glycoprotein substrate | - | 0.6768 | 67.68% |
| CYP3A4 substrate | + | 0.6051 | 60.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.7337 | 73.37% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.7707 | 77.07% |
| CYP2D6 inhibition | - | 0.9601 | 96.01% |
| CYP1A2 inhibition | + | 0.5455 | 54.55% |
| CYP2C8 inhibition | - | 0.8677 | 86.77% |
| CYP inhibitory promiscuity | - | 0.9527 | 95.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | + | 0.5671 | 56.71% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.7440 | 74.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6909 | 69.09% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7621 | 76.21% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6543 | 65.43% |
| Acute Oral Toxicity (c) | I | 0.3632 | 36.32% |
| Estrogen receptor binding | + | 0.6127 | 61.27% |
| Androgen receptor binding | - | 0.5819 | 58.19% |
| Thyroid receptor binding | + | 0.7333 | 73.33% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | + | 0.6415 | 64.15% |
| PPAR gamma | - | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9248 | 92.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.14% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.98% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.19% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.82% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.54% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.13% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.44% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.22% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.53% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.77% | 85.30% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.02% | 95.71% |
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 | 162867901 |
| LOTUS | LTS0103119 |
| wikiData | Q105267369 |