actinoplanic acid A
| Internal ID | 9b7822b5-b442-4c82-afe5-1384d14927ee |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-[2-[(E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxoheptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H80O16/c1-9-39(25-36(7)49(59)60)43(52)21-19-38-24-33(4)22-32(3)23-35(6)48(58)34(5)17-20-42(67-47(57)29-41(51(63)64)27-45(55)65-30-38)15-13-11-10-12-14-31(2)16-18-37(8)66-46(56)28-40(50(61)62)26-44(53)54/h12,14,23-24,31,33-37,39-42,48,58H,9-11,13,15-22,25-30H2,1-8H3,(H,53,54)(H,59,60)(H,61,62)(H,63,64)/b14-12+,32-23+,38-24- |
| InChI Key | ZJCPEIGQYKMZFE-PXQKRTIOSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C51H80O16 |
| Molecular Weight | 949.20 g/mol |
| Exact Mass | 948.54463646 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 8.76 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 24 |
| CHEMBL100684 |
| SCHEMBL8909241 |
| BDBM50059873 |
| 2-[2-[(E)-11-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxoheptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7-dioxacycloicosa-14,18-dien-8-yl]-5-methylundec-6-en-2-yl]oxy-2-oxoethyl]butanedioic acid |
| 3-Carboxy-pentanedioic acid mono-{(E)-10-[(14E,18Z)-4-carboxy-19-(6-carboxy-4-ethyl-3-oxo-heptyl)-12-hydroxy-11,13,15,17-tetramethyl-2,6-dioxo-1,7dioxa-cycloicosa-14,18-dien-8-yl]-1,4-dimethyl-dec-5-enyl} ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8418 | 84.18% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.7643 | 76.43% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9887 | 98.87% |
| P-glycoprotein inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein substrate | + | 0.7890 | 78.90% |
| CYP3A4 substrate | + | 0.7305 | 73.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | + | 0.7223 | 72.23% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.8086 | 80.86% |
| CYP2C8 inhibition | + | 0.8318 | 83.18% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6982 | 69.82% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.7080 | 70.80% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7587 | 75.87% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8912 | 89.12% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.8439 | 84.39% |
| Androgen receptor binding | + | 0.7074 | 70.74% |
| Thyroid receptor binding | + | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.7359 | 73.59% |
| Aromatase binding | + | 0.6069 | 60.69% |
| PPAR gamma | + | 0.7967 | 79.67% |
| Honey bee toxicity | - | 0.7015 | 70.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2094108 | P49354 | Protein farnesyltransferase |
230 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.80% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.49% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.13% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.96% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.11% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.48% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.02% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.19% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 89.79% | 97.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.77% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.47% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.82% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.73% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.82% | 98.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.56% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.26% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.96% | 97.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.36% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.03% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.27% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.23% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10102380 |
| LOTUS | LTS0159290 |
| wikiData | Q77561466 |