Aculeatin F
| Internal ID | 59a3eb0e-d56d-46c4-8dd0-96bda6e6b5bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
| SMILES (Canonical) | CCCCCCCCCCCC1CC(CC2(O1)CCC3(O2)C=CC(=O)C=C3)O |
| SMILES (Isomeric) | CCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O |
| InChI | InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3/t21-,22-,24-/m1/s1 |
| InChI Key | PDRKXTBGPRXZHI-CQOQZXRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro(5.1.58.26)pentadeca-9,12-dien-11-one |
| (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
| (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro(5.1.5^(8).2^(6))pentadeca-9,12-dien-11-one |
| (2R,4R,6R)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-11-one |
| RefChem:109587 |
| CHEMBL256566 |
| SCHEMBL31237516 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | - | 0.5777 | 57.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6425 | 64.25% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8834 | 88.34% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7999 | 79.99% |
| P-glycoprotein inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein substrate | - | 0.5584 | 55.84% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.7154 | 71.54% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | - | 0.6317 | 63.17% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5395 | 53.95% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | + | 0.5545 | 55.45% |
| Skin corrosion | - | 0.8686 | 86.86% |
| Ames mutagenesis | - | 0.8148 | 81.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6878 | 68.78% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6549 | 65.49% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6396 | 63.96% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5355 | 53.55% |
| Acute Oral Toxicity (c) | III | 0.5191 | 51.91% |
| Estrogen receptor binding | + | 0.9081 | 90.81% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | - | 0.5286 | 52.86% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.9433 | 94.33% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7402 | 74.02% |
| Fish aquatic toxicity | + | 0.9482 | 94.82% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.61% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.93% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.90% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.25% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.19% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.87% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.36% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.81% | 96.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.45% | 97.29% |
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 | 24853600 |
| LOTUS | LTS0220681 |
| wikiData | Q105206700 |