Falconensone A
| Internal ID | c2ba3b04-275a-40a4-b623-f8425e2f3062 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (5R)-3-[(1E,3E,5E,7E,9E)-2,10-dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2,5-dimethylcyclopent-2-en-1-one |
| SMILES (Canonical) | CC1CC(=C(C1=O)C)C=C(C)C=CC=CC=CC=C(C)C(=O)C |
| SMILES (Isomeric) | C[C@@H]1CC(=C(C1=O)C)/C=C(\C)/C=C/C=C/C=C/C=C(\C)/C(=O)C |
| InChI | InChI=1S/C21H26O2/c1-15(13-20-14-17(3)21(23)18(20)4)11-9-7-6-8-10-12-16(2)19(5)22/h6-13,17H,14H2,1-5H3/b7-6+,10-8+,11-9+,15-13+,16-12+/t17-/m1/s1 |
| InChI Key | AFQJAHRYMBYSMO-DMGGBYGVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H26O2 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (5R)-3-[(1E,3E,5E,7E,9E)-2,10-Dimethyl-11-oxododeca-1,3,5,7,9-pentaenyl]-2,5-dimethylcyclopent-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7731 | 77.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4979 | 49.79% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8909 | 89.09% |
| P-glycoprotein inhibitior | - | 0.4937 | 49.37% |
| P-glycoprotein substrate | - | 0.8645 | 86.45% |
| CYP3A4 substrate | + | 0.5370 | 53.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.8869 | 88.69% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.7290 | 72.90% |
| CYP2C8 inhibition | - | 0.9162 | 91.62% |
| CYP inhibitory promiscuity | - | 0.8041 | 80.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7517 | 75.17% |
| Carcinogenicity (trinary) | Non-required | 0.4893 | 48.93% |
| Eye corrosion | - | 0.7975 | 79.75% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.7214 | 72.14% |
| Skin corrosion | - | 0.8320 | 83.20% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8238 | 82.38% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | + | 0.8841 | 88.41% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.8516 | 85.16% |
| Androgen receptor binding | + | 0.5489 | 54.89% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | - | 0.7006 | 70.06% |
| Aromatase binding | + | 0.7224 | 72.24% |
| PPAR gamma | - | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 92.54% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.80% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII | 85.29% | 97.37% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 83.85% | 98.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.13% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.47% | 98.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.06% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10591065 |
| LOTUS | LTS0203227 |
| wikiData | Q75052186 |