Aplysinoplide A
| Internal ID | fb46d085-96ae-4b75-b2d6-a0d99a263d00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CC=CC2=CC(=O)OC2O)CO)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\C=C\C2=CC(=O)OC2O)/CO)/C |
| InChI | InChI=1S/C25H36O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16,24,26,28H,5,7,9-10,13-15,17H2,1-4H3/b12-6+,18-8+,20-11+ |
| InChI Key | IXZLFRIHNOJYGA-QGBXNASSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEBI:65418 |
| 5-hydroxy-4-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-1,3,7-trien-1-yl]furan-2(5H)-one |
| CHEMBL487104 |
| DTXSID201102734 |
| Q27133862 |
| (-)-5-Hydroxy-4-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,7-decatrien-1-yl]-2(5H)-furanone |
| 1038397-16-8 |
| 2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | - | 0.5164 | 51.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7513 | 75.13% |
| OATP1B3 inhibitior | + | 0.8933 | 89.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9773 | 97.73% |
| P-glycoprotein inhibitior | + | 0.6272 | 62.72% |
| P-glycoprotein substrate | - | 0.5665 | 56.65% |
| CYP3A4 substrate | + | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.6942 | 69.42% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7361 | 73.61% |
| CYP2C8 inhibition | - | 0.5948 | 59.48% |
| CYP inhibitory promiscuity | - | 0.7840 | 78.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8877 | 88.77% |
| Skin irritation | - | 0.6248 | 62.48% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8084 | 80.84% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5676 | 56.76% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6441 | 64.41% |
| Thyroid receptor binding | + | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.5999 | 59.99% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.7245 | 72.45% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 98.60% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.65% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.60% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.59% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.67% | 82.38% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.76% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24896704 |
| LOTUS | LTS0021608 |
| wikiData | Q27133862 |