5-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
| Internal ID | 584d1206-f8f9-423d-8ec1-b8c9f336df8a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 5-hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1O)C)CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)C |
| InChI | InChI=1S/C27H34O5/c1-25(2)21-10-13-27(4)22(26(21,3)12-11-23(25)28)14-18-20(32-27)15-19(31-24(18)29)16-6-8-17(30-5)9-7-16/h6-9,15,21-23,28H,10-14H2,1-5H3 |
| InChI Key | ZAYVSCMOIFKFEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/91996c10-84cb-11ee-8d68-65c5374449d4.jpg "2D Structure of 5-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.5348 | 53.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.8526 | 85.26% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9878 | 98.78% |
| P-glycoprotein inhibitior | + | 0.7381 | 73.81% |
| P-glycoprotein substrate | - | 0.7917 | 79.17% |
| CYP3A4 substrate | + | 0.7050 | 70.50% |
| CYP2C9 substrate | - | 0.7901 | 79.01% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | - | 0.7601 | 76.01% |
| CYP2C9 inhibition | - | 0.7979 | 79.79% |
| CYP2C19 inhibition | - | 0.7972 | 79.72% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.6721 | 67.21% |
| CYP2C8 inhibition | + | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.9480 | 94.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9284 | 92.84% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7425 | 74.25% |
| skin sensitisation | - | 0.9111 | 91.11% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8657 | 86.57% |
| Acute Oral Toxicity (c) | III | 0.3092 | 30.92% |
| Estrogen receptor binding | + | 0.8898 | 88.98% |
| Androgen receptor binding | + | 0.7820 | 78.20% |
| Thyroid receptor binding | + | 0.7421 | 74.21% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.8080 | 80.80% |
| PPAR gamma | + | 0.6988 | 69.88% |
| Honey bee toxicity | - | 0.8049 | 80.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.57% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.28% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.04% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.57% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.53% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.73% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.70% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.18% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.95% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.59% | 96.77% |
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 | 163023588 |
| LOTUS | LTS0192178 |
| wikiData | Q105370352 |