(1R,4S,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
| Internal ID | b20990f4-aa11-424c-8061-a9e4b2c80130 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol |
| SMILES (Canonical) | CC(C)C12CCC(C(O1)CCC(=CCCC(C=C2)(C)O)CO)(C)O |
| SMILES (Isomeric) | CC(C)[C@@]12CC[C@]([C@@H](O1)CCC(=CCC[C@](C=C2)(C)O)CO)(C)O |
| InChI | InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,22)9-5-6-16(14-21)7-8-17(24-20)19(4,23)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3/t17-,18-,19-,20+/m0/s1 |
| InChI Key | BJGJGOQXXKYGPK-LWYYNNOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4S,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/12dfc080-804b-11ee-956f-c37923783316.jpg "2D Structure of (1R,4S,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | + | 0.6272 | 62.72% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5792 | 57.92% |
| BSEP inhibitior | - | 0.6480 | 64.80% |
| P-glycoprotein inhibitior | - | 0.7975 | 79.75% |
| P-glycoprotein substrate | - | 0.6642 | 66.42% |
| CYP3A4 substrate | + | 0.5714 | 57.14% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.6582 | 65.82% |
| CYP2C9 inhibition | - | 0.8482 | 84.82% |
| CYP2C19 inhibition | - | 0.8514 | 85.14% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8029 | 80.29% |
| CYP2C8 inhibition | - | 0.6204 | 62.04% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7186 | 71.86% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5640 | 56.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6867 | 68.67% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.7290 | 72.90% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4513 | 45.13% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.6718 | 67.18% |
| Androgen receptor binding | - | 0.5150 | 51.50% |
| Thyroid receptor binding | + | 0.7646 | 76.46% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6458 | 64.58% |
| PPAR gamma | + | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.8319 | 83.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7295 | 72.95% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.76% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.42% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.18% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.71% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.97% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.17% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.69% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.19% | 96.77% |
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 | 162868773 |
| LOTUS | LTS0230022 |
| wikiData | Q104937076 |