(1S,2R,5E,7E)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one
| Internal ID | 87e60ed7-ada7-4133-acb0-8f9b3bd50320 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2R,5E,7E)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one |
| SMILES (Canonical) | CC1=CC=C(CCC2=CCCC(C(CC1)O)(OC2=O)C)C(C)C |
| SMILES (Isomeric) | C/C/1=C\C=C(/CCC2=CCC[C@@]([C@@H](CC1)O)(OC2=O)C)\C(C)C |
| InChI | InChI=1S/C20H30O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14,18,21H,5,8,10-13H2,1-4H3/b15-7+,16-9+/t18-,20+/m1/s1 |
| InChI Key | UPVZGDDJVFXWOG-MKSSYNOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5E,7E)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r5e7e-2-hydroxy-15-dimethyl-8-propan-2-yl-15-oxabicyclo932hexadeca-5711-trien-16-one.jpg "2D Structure of (1S,2R,5E,7E)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.8384 | 83.84% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9731 | 97.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6255 | 62.55% |
| P-glycoprotein inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein substrate | - | 0.8503 | 85.03% |
| CYP3A4 substrate | + | 0.6194 | 61.94% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7699 | 76.99% |
| CYP2C9 inhibition | - | 0.7091 | 70.91% |
| CYP2C19 inhibition | - | 0.5797 | 57.97% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.5285 | 52.85% |
| CYP2C8 inhibition | - | 0.7713 | 77.13% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | + | 0.5696 | 56.96% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4524 | 45.24% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5621 | 56.21% |
| skin sensitisation | - | 0.6101 | 61.01% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7503 | 75.03% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6714 | 67.14% |
| Acute Oral Toxicity (c) | III | 0.5792 | 57.92% |
| Estrogen receptor binding | - | 0.6411 | 64.11% |
| Androgen receptor binding | - | 0.5430 | 54.30% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.7052 | 70.52% |
| Aromatase binding | - | 0.6301 | 63.01% |
| PPAR gamma | + | 0.5507 | 55.07% |
| Honey bee toxicity | - | 0.8848 | 88.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 95.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.29% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.69% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.10% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 97.50% |
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 | 10358529 |
| LOTUS | LTS0146312 |
| wikiData | Q105277024 |