10-Hydroxy-5-methyl-2-prop-1-en-2-yl-6-oxatetracyclo[11.4.0.01,5.07,12]heptadeca-7(12),8,10,13-tetraen-15-one
| Internal ID | bca7d983-f8eb-4976-9d1e-c6f62d36ff2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 10-hydroxy-5-methyl-2-prop-1-en-2-yl-6-oxatetracyclo[11.4.0.01,5.07,12]heptadeca-7(12),8,10,13-tetraen-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O3/c1-12(2)16-7-8-19(3)20(16)9-6-14(22)11-17(20)15-10-13(21)4-5-18(15)23-19/h4-5,10-11,16,21H,1,6-9H2,2-3H3 |
| InChI Key | BHISOVHYFGGJLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O3 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-5-methyl-2-prop-1-en-2-yl-6-oxatetracyclo[11.4.0.01,5.07,12]heptadeca-7(12),8,10,13-tetraen-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd1dd630-8578-11ee-88e9-71b77fc2b163.jpg "2D Structure of 10-Hydroxy-5-methyl-2-prop-1-en-2-yl-6-oxatetracyclo[11.4.0.01,5.07,12]heptadeca-7(12),8,10,13-tetraen-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7230 | 72.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6805 | 68.05% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.7184 | 71.84% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6311 | 63.11% |
| P-glycoprotein inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.6703 | 67.03% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7752 | 77.52% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7648 | 76.48% |
| CYP2C19 inhibition | - | 0.5091 | 50.91% |
| CYP2D6 inhibition | - | 0.8366 | 83.66% |
| CYP1A2 inhibition | + | 0.7132 | 71.32% |
| CYP2C8 inhibition | + | 0.6379 | 63.79% |
| CYP inhibitory promiscuity | - | 0.7072 | 70.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5804 | 58.04% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8043 | 80.43% |
| Skin irritation | - | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3803 | 38.03% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6912 | 69.12% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6826 | 68.26% |
| Acute Oral Toxicity (c) | III | 0.5730 | 57.30% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7756 | 77.56% |
| Aromatase binding | + | 0.5513 | 55.13% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.44% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.54% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.81% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.07% | 85.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.31% | 90.71% |
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 | 163019373 |
| LOTUS | LTS0194851 |
| wikiData | Q103816740 |