4a-Hydroxy-2-methyl-3-non-1-enyl-3,9,9a,9b-tetrahydrocyclopenta[f]chromen-5-one
| Internal ID | 381b5e1d-a901-44fa-9e95-6e5d2773051c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4a-hydroxy-2-methyl-3-non-1-enyl-3,9,9a,9b-tetrahydrocyclopenta[f]chromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O3/c1-3-4-5-6-7-8-9-13-20-16(2)14-19-18-12-10-11-17(18)15-21(23)22(19,24)25-20/h9-11,13-15,18-20,24H,3-8,12H2,1-2H3 |
| InChI Key | GRTGLCHTLKJYRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4a-Hydroxy-2-methyl-3-non-1-enyl-3,9,9a,9b-tetrahydrocyclopenta[f]chromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/4a-hydroxy-2-methyl-3-non-1-enyl-399a9b-tetrahydrocyclopentafchromen-5-one.jpg "2D Structure of 4a-Hydroxy-2-methyl-3-non-1-enyl-3,9,9a,9b-tetrahydrocyclopenta[f]chromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.5710 | 57.10% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5028 | 50.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | + | 0.6226 | 62.26% |
| P-glycoprotein substrate | + | 0.5053 | 50.53% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.5496 | 54.96% |
| CYP2C9 inhibition | - | 0.8298 | 82.98% |
| CYP2C19 inhibition | - | 0.7047 | 70.47% |
| CYP2D6 inhibition | - | 0.8468 | 84.68% |
| CYP1A2 inhibition | - | 0.5886 | 58.86% |
| CYP2C8 inhibition | - | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | - | 0.5854 | 58.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6050 | 60.50% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9611 | 96.11% |
| Skin irritation | + | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6703 | 67.03% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6052 | 60.52% |
| skin sensitisation | - | 0.6683 | 66.83% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7952 | 79.52% |
| Acute Oral Toxicity (c) | III | 0.4592 | 45.92% |
| Estrogen receptor binding | + | 0.8364 | 83.64% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | - | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.6599 | 65.99% |
| Aromatase binding | + | 0.5284 | 52.84% |
| PPAR gamma | - | 0.4870 | 48.70% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8091 | 80.91% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.26% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 88.61% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.75% | 90.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.38% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.36% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.91% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.05% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.86% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.71% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.48% | 98.03% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.33% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836878 |
| LOTUS | LTS0036510 |
| wikiData | Q104167432 |