15-Hepta-1,3,5-trienyl-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione
| Internal ID | ca43ac64-f8a5-4b4b-a683-2d337f55829b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 15-hepta-1,3,5-trienyl-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O6/c1-3-4-5-6-7-8-13-9-17(25)19-20-18(13)15-10-14(11-24)28-12-16(15)21(26)23(20,2)29-22(19)27/h3-9,14,24-25H,10-12H2,1-2H3 |
| InChI Key | ORBXWZSWCVYENA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O6 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-Hepta-1,3,5-trienyl-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8d431430-85e3-11ee-be92-d73721b0ff33.jpg "2D Structure of 15-Hepta-1,3,5-trienyl-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9420 | 94.20% |
| Caco-2 | - | 0.7186 | 71.86% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5720 | 57.20% |
| P-glycoprotein inhibitior | - | 0.4471 | 44.71% |
| P-glycoprotein substrate | - | 0.6128 | 61.28% |
| CYP3A4 substrate | + | 0.6363 | 63.63% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.7065 | 70.65% |
| CYP2C9 inhibition | - | 0.6216 | 62.16% |
| CYP2C19 inhibition | - | 0.7057 | 70.57% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7641 | 76.41% |
| CYP2C8 inhibition | + | 0.5183 | 51.83% |
| CYP inhibitory promiscuity | - | 0.5868 | 58.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4898 | 48.98% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7132 | 71.32% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6363 | 63.63% |
| Acute Oral Toxicity (c) | III | 0.4334 | 43.34% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | - | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | + | 0.6534 | 65.34% |
| Aromatase binding | + | 0.6879 | 68.79% |
| PPAR gamma | + | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.36% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.47% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.86% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.29% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.47% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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 | 85301417 |
| LOTUS | LTS0230611 |
| wikiData | Q104193655 |