2,4-Dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde
| Internal ID | fd727eb4-0d01-44e4-8c92-ac9b8af363f3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2,4-dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O8/c1-15-6-5-7-29(36-15)12-21-23(14-35-29)27(34)18(4)28-25(21)20-8-16(2)37-30(11-20,38-28)10-19-9-24(32)17(3)26(33)22(19)13-31/h9,13,15-16,20,32-34H,5-8,10-12,14H2,1-4H3 |
| InChI Key | YVSJLSKPUTUIRQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/ebfab7f0-8680-11ee-9c72-5910153cfa37.jpg "2D Structure of 2,4-Dihydroxy-6-[(9-hydroxy-6',10,15-trimethylspiro[6,12,14-trioxatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),9-triene-5,2'-oxane]-13-yl)methyl]-3-methylbenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7591 | 75.91% |
| Caco-2 | - | 0.6441 | 64.41% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8379 | 83.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.8215 | 82.15% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9452 | 94.52% |
| P-glycoprotein inhibitior | + | 0.6990 | 69.90% |
| P-glycoprotein substrate | + | 0.6297 | 62.97% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.7291 | 72.91% |
| CYP2C9 inhibition | - | 0.8718 | 87.18% |
| CYP2C19 inhibition | - | 0.8087 | 80.87% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.7087 | 70.87% |
| CYP inhibitory promiscuity | - | 0.8868 | 88.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7457 | 74.57% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.9203 | 92.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5242 | 52.42% |
| Acute Oral Toxicity (c) | III | 0.5397 | 53.97% |
| Estrogen receptor binding | + | 0.8831 | 88.31% |
| Androgen receptor binding | + | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.8538 | 85.38% |
| Aromatase binding | + | 0.7698 | 76.98% |
| PPAR gamma | + | 0.7911 | 79.11% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 98.80% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.91% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.28% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.83% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.60% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.71% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.13% | 93.40% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.59% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.48% | 94.80% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.14% | 99.35% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.65% | 99.18% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.37% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.23% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.43% | 93.18% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.36% | 86.00% |
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 | 163063462 |
| LOTUS | LTS0194862 |
| wikiData | Q104202130 |