(4S,7R,7aS)-3-acetyl-7a-hydroxy-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one
| Internal ID | d7c541df-6282-4874-9f9a-53e1aa1f0da7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (4S,7R,7aS)-3-acetyl-7a-hydroxy-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-8(2)11-6-5-9(3)14-13(10(4)16)12(17)7-15(11,14)18/h8-9,11,18H,5-7H2,1-4H3/t9-,11+,15-/m0/s1 |
| InChI Key | ZXOVBVILSUHNJX-ISOBSLSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7181 | 71.81% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8361 | 83.61% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein substrate | - | 0.7589 | 75.89% |
| CYP3A4 substrate | + | 0.5209 | 52.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8745 | 87.45% |
| CYP2C9 inhibition | - | 0.8068 | 80.68% |
| CYP2C19 inhibition | - | 0.7845 | 78.45% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | - | 0.9766 | 97.66% |
| CYP inhibitory promiscuity | - | 0.9299 | 92.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.6135 | 61.35% |
| Skin irritation | + | 0.7124 | 71.24% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5084 | 50.84% |
| skin sensitisation | - | 0.5949 | 59.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | I | 0.3284 | 32.84% |
| Estrogen receptor binding | - | 0.8363 | 83.63% |
| Androgen receptor binding | - | 0.5471 | 54.71% |
| Thyroid receptor binding | - | 0.5792 | 57.92% |
| Glucocorticoid receptor binding | - | 0.7895 | 78.95% |
| Aromatase binding | - | 0.8628 | 86.28% |
| PPAR gamma | - | 0.7422 | 74.22% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.55% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.97% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.71% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.73% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.59% | 98.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.49% | 92.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16086515 |
| LOTUS | LTS0149700 |
| wikiData | Q105385660 |