Irlactin F
| Internal ID | 8c88ab65-1630-442f-954a-8d6e30c41f1c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O2/c1-9-4-5-13(16)12(8-15)11-7-14(2,3)6-10(9)11/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1 |
| InChI Key | HNMSYVIJWBXPCX-UWVGGRQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one |
| RefChem:148764 |
| CHEBI:217575 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8207 | 82.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5959 | 59.59% |
| OATP2B1 inhibitior | - | 0.8440 | 84.40% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5409 | 54.09% |
| BSEP inhibitior | - | 0.8957 | 89.57% |
| P-glycoprotein inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9462 | 94.62% |
| CYP2C9 inhibition | - | 0.7852 | 78.52% |
| CYP2C19 inhibition | - | 0.7998 | 79.98% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.6656 | 66.56% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.8811 | 88.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | + | 0.7437 | 74.37% |
| Skin irritation | + | 0.5208 | 52.08% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3658 | 36.58% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5848 | 58.48% |
| skin sensitisation | - | 0.6540 | 65.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.7699 | 76.99% |
| Estrogen receptor binding | - | 0.7288 | 72.88% |
| Androgen receptor binding | - | 0.6180 | 61.80% |
| Thyroid receptor binding | - | 0.6872 | 68.72% |
| Glucocorticoid receptor binding | - | 0.8417 | 84.17% |
| Aromatase binding | - | 0.9105 | 91.05% |
| PPAR gamma | - | 0.8367 | 83.67% |
| Honey bee toxicity | - | 0.9434 | 94.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9364 | 93.64% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.26% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.39% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684316 |
| LOTUS | LTS0031267 |
| wikiData | Q105030948 |