(1S,2S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol
| Internal ID | 1dca120f-3104-4144-b532-b906122f2315 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol |
| SMILES (Canonical) | CC1=CCC=C(CCC(C2(CCC(O2)(C=C1)C(C)C)C)O)CO |
| SMILES (Isomeric) | CC\1=CCC=C(CC[C@@H]([C@@]2(CC[C@@](O2)(/C=C1)C(C)C)C)O)CO |
| InChI | InChI=1S/C20H32O3/c1-15(2)20-11-10-16(3)6-5-7-17(14-21)8-9-18(22)19(4,23-20)12-13-20/h6-7,10-11,15,18,21-22H,5,8-9,12-14H2,1-4H3/b11-10+,16-6?,17-7?/t18-,19-,20-/m0/s1 |
| InChI Key | SBGIYBFICMPTKN-JZSGYFPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ebf57be0-8423-11ee-990a-43c175af9381.jpg "2D Structure of (1S,2S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,8,10-trien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7856 | 78.56% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6112 | 61.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6083 | 60.83% |
| BSEP inhibitior | - | 0.6219 | 62.19% |
| P-glycoprotein inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein substrate | - | 0.6353 | 63.53% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.5513 | 55.13% |
| CYP2C9 inhibition | - | 0.7927 | 79.27% |
| CYP2C19 inhibition | - | 0.8489 | 84.89% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.7954 | 79.54% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.7657 | 76.57% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8020 | 80.20% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5702 | 57.02% |
| skin sensitisation | - | 0.7647 | 76.47% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | III | 0.6338 | 63.38% |
| Estrogen receptor binding | + | 0.6464 | 64.64% |
| Androgen receptor binding | - | 0.5793 | 57.93% |
| Thyroid receptor binding | + | 0.8182 | 81.82% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | - | 0.5150 | 51.50% |
| PPAR gamma | + | 0.5318 | 53.18% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8432 | 84.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.51% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.39% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.42% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.07% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.99% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
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 | 162924226 |
| LOTUS | LTS0242655 |
| wikiData | Q105249417 |