5,11-Dihydroxy-2-(3-hydroxybutan-2-yl)-7-methylidenenaphtho[3,2-h]chromene-4,12-dione
| Internal ID | 1ab55c22-61f9-48c6-aa30-0e50bdc1ca3d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,11-dihydroxy-2-(3-hydroxybutan-2-yl)-7-methylidenenaphtho[3,2-h]chromene-4,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O6/c1-9(11(3)23)17-8-16(26)20-15(25)7-13-10(2)12-5-4-6-14(24)18(12)21(27)19(13)22(20)28-17/h4-9,11,23-25H,2H2,1,3H3 |
| InChI Key | JPIKFLJADUHSCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O6 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,11-Dihydroxy-2-(3-hydroxybutan-2-yl)-7-methylidenenaphtho[3,2-h]chromene-4,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/511-dihydroxy-2-3-hydroxybutan-2-yl-7-methylidenenaphtho32-hchromene-412-dione.jpg "2D Structure of 5,11-Dihydroxy-2-(3-hydroxybutan-2-yl)-7-methylidenenaphtho[3,2-h]chromene-4,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.5188 | 51.88% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.5600 | 56.00% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9808 | 98.08% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6419 | 64.19% |
| P-glycoprotein substrate | - | 0.6794 | 67.94% |
| CYP3A4 substrate | + | 0.5569 | 55.69% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | + | 0.7417 | 74.17% |
| CYP2C9 inhibition | + | 0.8736 | 87.36% |
| CYP2C19 inhibition | + | 0.7574 | 75.74% |
| CYP2D6 inhibition | - | 0.7630 | 76.30% |
| CYP1A2 inhibition | + | 0.8054 | 80.54% |
| CYP2C8 inhibition | - | 0.6504 | 65.04% |
| CYP inhibitory promiscuity | + | 0.7442 | 74.42% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.7887 | 78.87% |
| Skin irritation | - | 0.6388 | 63.88% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6990 | 69.90% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7039 | 70.39% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4841 | 48.41% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.7983 | 79.83% |
| Thyroid receptor binding | + | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | + | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.50% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.42% | 89.00% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 91.61% | 91.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.65% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.38% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.94% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.76% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.73% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.16% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.81% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.66% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.05% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162847127 |
| LOTUS | LTS0035184 |
| wikiData | Q105132815 |