(3R,7R)-3-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one
| Internal ID | b6b4da62-6911-4bdb-bab5-2003e86552cf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,7R)-3-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one |
| SMILES (Canonical) | CC1=C2CC(CC2=CC3=C1C(=O)C(OC3)O)(C)CO |
| SMILES (Isomeric) | CC1=C2C[C@](CC2=CC3=C1C(=O)[C@@H](OC3)O)(C)CO |
| InChI | InChI=1S/C15H18O4/c1-8-11-5-15(2,7-16)4-9(11)3-10-6-19-14(18)13(17)12(8)10/h3,14,16,18H,4-7H2,1-2H3/t14-,15-/m1/s1 |
| InChI Key | OJDHOWCZGDBQPH-HUUCEWRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,7R)-3-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r7r-3-hydroxy-7-hydroxymethyl-57-dimethyl-68-dihydro-1h-cyclopentagisochromen-4-one.jpg "2D Structure of (3R,7R)-3-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-6,8-dihydro-1H-cyclopenta[g]isochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.8077 | 80.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7524 | 75.24% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7262 | 72.62% |
| P-glycoprotein inhibitior | - | 0.9455 | 94.55% |
| P-glycoprotein substrate | - | 0.8255 | 82.55% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.6645 | 66.45% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | - | 0.7461 | 74.61% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6991 | 69.91% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.5728 | 57.28% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6472 | 64.72% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5582 | 55.82% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5995 | 59.95% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | - | 0.4815 | 48.15% |
| Androgen receptor binding | + | 0.5562 | 55.62% |
| Thyroid receptor binding | + | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | + | 0.6199 | 61.99% |
| Aromatase binding | - | 0.7222 | 72.22% |
| PPAR gamma | + | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 96.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.84% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.16% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.06% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162943368 |
| LOTUS | LTS0223429 |
| wikiData | Q105193009 |