10-Hydroxy-5-methyl-2-propan-2-ylidene-6-oxatetracyclo[11.4.0.01,5.07,12]heptadeca-7(12),8,10,13-tetraen-15-one
| Internal ID | 4874cdb6-e10c-4cc8-9725-cc184b84fc89 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 10-hydroxy-5-methyl-2-propan-2-ylidene-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/h4-5,10-11,21H,6-9H2,1-3H3 |
| InChI Key | DSPRCJFPUNBSJW-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 3.20 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-5-methyl-2-propan-2-ylidene-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/ebe21f50-8656-11ee-9d4b-abb281f8f06c.jpg "2D Structure of 10-Hydroxy-5-methyl-2-propan-2-ylidene-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 | + | 0.8433 | 84.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.7870 | 78.70% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6048 | 60.48% |
| P-glycoprotein inhibitior | - | 0.8359 | 83.59% |
| P-glycoprotein substrate | - | 0.7099 | 70.99% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.6764 | 67.64% |
| CYP2C9 inhibition | - | 0.6492 | 64.92% |
| CYP2C19 inhibition | + | 0.5437 | 54.37% |
| CYP2D6 inhibition | - | 0.8120 | 81.20% |
| CYP1A2 inhibition | + | 0.5704 | 57.04% |
| CYP2C8 inhibition | - | 0.5661 | 56.61% |
| CYP inhibitory promiscuity | - | 0.6772 | 67.72% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.6869 | 68.69% |
| Skin irritation | - | 0.6479 | 64.79% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5756 | 57.56% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.6702 | 67.02% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4748 | 47.48% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.8247 | 82.47% |
| Androgen receptor binding | + | 0.7958 | 79.58% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | + | 0.6429 | 64.29% |
| PPAR gamma | + | 0.7916 | 79.16% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.44% | 93.10% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.01% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.28% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.43% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.23% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.06% | 98.75% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.97% | 95.53% |
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 | 155931638 |
| LOTUS | LTS0108688 |
| wikiData | Q103818678 |