5-(6-Hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-ol
| Internal ID | 7a8aaead-a079-443f-b108-95b1c267f00d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 5-(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-12,31-32H,13-16H2,1-4H3 |
| InChI Key | NANDMWBAQSKCOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(6-Hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cf624500-856c-11ee-8318-c9ab50aaf876.jpg "2D Structure of 5-(6-Hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.5377 | 53.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8230 | 82.30% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9703 | 97.03% |
| P-glycoprotein inhibitior | + | 0.8643 | 86.43% |
| P-glycoprotein substrate | - | 0.9349 | 93.49% |
| CYP3A4 substrate | + | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.5444 | 54.44% |
| CYP3A4 inhibition | - | 0.8041 | 80.41% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6149 | 61.49% |
| CYP inhibitory promiscuity | - | 0.6384 | 63.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.5185 | 51.85% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6556 | 65.56% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5042 | 50.42% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7612 | 76.12% |
| Acute Oral Toxicity (c) | III | 0.7395 | 73.95% |
| Estrogen receptor binding | + | 0.8932 | 89.32% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | + | 0.8476 | 84.76% |
| Aromatase binding | + | 0.6595 | 65.95% |
| PPAR gamma | + | 0.8273 | 82.73% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 | 99.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.57% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.16% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.78% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25259000 |
| LOTUS | LTS0227351 |
| wikiData | Q105176422 |