(3S)-3,9-dihydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromene-5-carboxylic acid
| Internal ID | 04a44873-e447-4b75-a5d1-828619f2e1ce |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3S)-3,9-dihydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-15(2)4-8-9(5-15)13(17)10-6-20-11(16)3-7(10)12(8)14(18)19/h11,16-17H,3-6H2,1-2H3,(H,18,19)/t11-/m0/s1 |
| InChI Key | KRBDAQMTRKFVFA-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S)-3,9-dihydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3s-39-dihydroxy-77-dimethyl-3468-tetrahydro-1h-cyclopentagisochromene-5-carboxylic-acid.jpg "2D Structure of (3S)-3,9-dihydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-1H-cyclopenta[g]isochromene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.6120 | 61.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8256 | 82.56% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9182 | 91.82% |
| P-glycoprotein inhibitior | - | 0.9043 | 90.43% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | + | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8364 | 83.64% |
| CYP2C9 inhibition | - | 0.7601 | 76.01% |
| CYP2C19 inhibition | - | 0.5979 | 59.79% |
| CYP2D6 inhibition | - | 0.7992 | 79.92% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8703 | 87.03% |
| CYP inhibitory promiscuity | - | 0.9124 | 91.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | + | 0.9451 | 94.51% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4378 | 43.78% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7740 | 77.40% |
| Acute Oral Toxicity (c) | III | 0.4945 | 49.45% |
| Estrogen receptor binding | + | 0.7710 | 77.10% |
| Androgen receptor binding | - | 0.5087 | 50.87% |
| Thyroid receptor binding | + | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | + | 0.6479 | 64.79% |
| Aromatase binding | - | 0.8248 | 82.48% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9071 | 90.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6218 | 62.18% |
| Fish aquatic toxicity | + | 0.9714 | 97.14% |
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 | 94.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.46% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.33% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.35% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162997197 |
| LOTUS | LTS0249443 |
| wikiData | Q105144910 |