7-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
| Internal ID | 6549e041-0fb1-4125-8c84-2a3f68d27171 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 7-hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione |
| SMILES (Canonical) | CC1(C(=O)CCC2(C1(CCC3(C2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)C)C |
| SMILES (Isomeric) | CC1(C(=O)CCC2(C1(CCC3(C2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)C)C |
| InChI | InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3 |
| InChI Key | XKDGQMPLQPRTCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/009163a0-8700-11ee-b890-e599fccfe18f.jpg "2D Structure of 7-Hydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.5500 | 55.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.8295 | 82.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.7566 | 75.66% |
| P-glycoprotein substrate | - | 0.7262 | 72.62% |
| CYP3A4 substrate | + | 0.6927 | 69.27% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.6984 | 69.84% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6945 | 69.45% |
| CYP2C8 inhibition | + | 0.6027 | 60.27% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6545 | 65.45% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9384 | 93.84% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.9165 | 91.65% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | II | 0.3264 | 32.64% |
| Estrogen receptor binding | + | 0.8188 | 81.88% |
| Androgen receptor binding | + | 0.7874 | 78.74% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.8126 | 81.26% |
| Aromatase binding | + | 0.8137 | 81.37% |
| PPAR gamma | + | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.34% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.76% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.68% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.94% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.27% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.99% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.50% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.46% | 93.31% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.02% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.37% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.10% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.46% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.19% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 83.12% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.10% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.71% | 91.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.07% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.03% | 100.00% |
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 | 85096422 |
| LOTUS | LTS0081474 |
| wikiData | Q105329416 |