1,8-Dihydroxy-4-methyl-7-(3-methylbut-2-enyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-9-carbaldehyde
| Internal ID | ced96f74-553b-46f3-959e-794423d7e3b2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 1,8-dihydroxy-4-methyl-7-(3-methylbut-2-enyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-9-carbaldehyde |
| SMILES (Canonical) | CC1C2CCC(C2C3=C(O1)C=C(C(=C3C=O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC1C2CCC(C2C3=C(O1)C=C(C(=C3C=O)O)CC=C(C)C)O |
| InChI | InChI=1S/C19H24O4/c1-10(2)4-5-12-8-16-18(14(9-20)19(12)22)17-13(11(3)23-16)6-7-15(17)21/h4,8-9,11,13,15,17,21-22H,5-7H2,1-3H3 |
| InChI Key | NOJCJDSWLUPBPG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,8-Dihydroxy-4-methyl-7-(3-methylbut-2-enyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/70d2c400-85c7-11ee-858b-1bf231dd3717.jpg "2D Structure of 1,8-Dihydroxy-4-methyl-7-(3-methylbut-2-enyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-9-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5797 | 57.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.7690 | 76.90% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein inhibitior | - | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.5859 | 58.59% |
| CYP3A4 substrate | + | 0.5311 | 53.11% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | + | 0.5658 | 56.58% |
| CYP2C19 inhibition | + | 0.5990 | 59.90% |
| CYP2D6 inhibition | - | 0.6719 | 67.19% |
| CYP1A2 inhibition | + | 0.8656 | 86.56% |
| CYP2C8 inhibition | - | 0.6861 | 68.61% |
| CYP inhibitory promiscuity | + | 0.6633 | 66.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8205 | 82.05% |
| Skin irritation | - | 0.6678 | 66.78% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6791 | 67.91% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6492 | 64.92% |
| Acute Oral Toxicity (c) | I | 0.3878 | 38.78% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | + | 0.7931 | 79.31% |
| Thyroid receptor binding | + | 0.5334 | 53.34% |
| Glucocorticoid receptor binding | + | 0.8560 | 85.60% |
| Aromatase binding | - | 0.5260 | 52.60% |
| PPAR gamma | + | 0.7737 | 77.37% |
| Honey bee toxicity | - | 0.8685 | 86.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 | 96.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.77% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.69% | 98.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.70% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.32% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.34% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.61% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163013119 |
| LOTUS | LTS0012485 |
| wikiData | Q104179833 |