Gkblywarcjkyhq-cqdkdkbssa-
| Internal ID | 074c2d90-0994-47c3-905f-ffe0d1781c98 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (3S,3aS,8bS)-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-5-6-12-13(9-10)16-15(4)11(2)7-8-14(12,15)3/h5-6,9,11H,7-8H2,1-4H3/t11-,14-,15-/m0/s1 |
| InChI Key | GKBLYWARCJKYHQ-CQDKDKBSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| InChI=1/C15H20O/c1-10-5-6-12-13(9-10)16-15(4)11(2)7-8-14(12,15)3/h5-6,9,11H,7-8H2,1-4H3/t11-,14-,15-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9024 | 90.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5188 | 51.88% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7118 | 71.18% |
| P-glycoprotein inhibitior | - | 0.9605 | 96.05% |
| P-glycoprotein substrate | - | 0.8643 | 86.43% |
| CYP3A4 substrate | + | 0.5308 | 53.08% |
| CYP2C9 substrate | + | 0.6217 | 62.17% |
| CYP2D6 substrate | + | 0.4527 | 45.27% |
| CYP3A4 inhibition | - | 0.9079 | 90.79% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.6625 | 66.25% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | + | 0.7914 | 79.14% |
| CYP2C8 inhibition | - | 0.6904 | 69.04% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4091 | 40.91% |
| Eye corrosion | - | 0.9193 | 91.93% |
| Eye irritation | - | 0.7293 | 72.93% |
| Skin irritation | + | 0.5260 | 52.60% |
| Skin corrosion | - | 0.8851 | 88.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3779 | 37.79% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | + | 0.5925 | 59.25% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5077 | 50.77% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | - | 0.5544 | 55.44% |
| Androgen receptor binding | + | 0.7064 | 70.64% |
| Thyroid receptor binding | - | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | - | 0.8965 | 89.65% |
| Aromatase binding | - | 0.7586 | 75.86% |
| PPAR gamma | - | 0.6789 | 67.89% |
| Honey bee toxicity | - | 0.8848 | 88.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.74% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 94.35% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.25% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.59% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.87% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.50% | 98.95% |
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 | 11009369 |
| LOTUS | LTS0181991 |
| wikiData | Q104253523 |