15-Hydroxy-12,16,16-trimethyl-8-penta-1,3-dienyl-3,9,11-trioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5(10),7-diene-6,17-dione
| Internal ID | 211f3e49-7404-4e8e-aef7-75bdd57d7a55 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 15-hydroxy-12,16,16-trimethyl-8-penta-1,3-dienyl-3,9,11-trioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5(10),7-diene-6,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O6/c1-5-6-7-8-15-13-16(26)18-19-20-23(4,31-21(18)30-15)11-12-25(28)22(2,3)17(27)9-10-24(20,25)14-29-19/h5-8,13,19-20,28H,9-12,14H2,1-4H3 |
| InChI Key | LEVFOQZSXJAMIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-12,16,16-trimethyl-8-penta-1,3-dienyl-3,9,11-trioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5(10),7-diene-6,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9c4abe60-8392-11ee-a27b-8b157ff4915c.jpg "2D Structure of 15-Hydroxy-12,16,16-trimethyl-8-penta-1,3-dienyl-3,9,11-trioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5(10),7-diene-6,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5131 | 51.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8808 | 88.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.7997 | 79.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6614 | 66.14% |
| BSEP inhibitior | + | 0.9278 | 92.78% |
| P-glycoprotein inhibitior | + | 0.5984 | 59.84% |
| P-glycoprotein substrate | - | 0.5424 | 54.24% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.6051 | 60.51% |
| CYP2C9 inhibition | - | 0.7518 | 75.18% |
| CYP2C19 inhibition | - | 0.8061 | 80.61% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.6229 | 62.29% |
| CYP2C8 inhibition | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | - | 0.9457 | 94.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5215 | 52.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.6830 | 68.30% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8306 | 83.06% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5515 | 55.15% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | I | 0.4082 | 40.82% |
| Estrogen receptor binding | + | 0.8880 | 88.80% |
| Androgen receptor binding | + | 0.7674 | 76.74% |
| Thyroid receptor binding | + | 0.6929 | 69.29% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.7409 | 74.09% |
| PPAR gamma | + | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.47% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.48% | 82.69% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.98% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.17% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.95% | 93.03% |
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 | 75954667 |
| LOTUS | LTS0248630 |
| wikiData | Q105150805 |