Paenimacrolidin
| Internal ID | 912a4610-3d00-4bf5-b6b3-cd6e24c8e3c2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,16E,19Z)-4,6,10,14-tetrahydroxy-12,21-dimethyl-22-[(1E,3E,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,16,19-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O6/c1-5-6-7-10-14-25(2)19-20-32-27(4)15-11-8-9-12-16-28(34)21-26(3)22-29(35)17-13-18-30(36)23-31(37)24-33(38)39-32/h5,7,9-15,18-20,26-32,34-37H,1,6,8,16-17,21-24H2,2-4H3/b10-7-,12-9+,15-11-,18-13+,20-19+,25-14+ |
| InChI Key | UAMWSMPMWGFABN-KQJPUOQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H50O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (7E,16E,19Z)-4,6,10,14-tetrahydroxy-12,21-dimethyl-22-[(1E,3E,5Z)-3-methylnona-1,3,5,8-tetraenyl]-1-oxacyclodocosa-7,16,19-trien-2-one |
| (7E,16E,19Z)-4,6,10,14-tetrahydroxy-12,21-dimethyl-22-((1E,3E,5Z)-3-methylnona-1,3,5,8-tetraenyl)-1-oxacyclodocosa-7,16,19-trien-2-one |
| RefChem:169569 |
| SCHEMBL29886437 |
| CHEBI:219919 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8285 | 82.85% |
| Caco-2 | - | 0.8021 | 80.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8175 | 81.75% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | + | 0.5400 | 54.00% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.5887 | 58.87% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | + | 0.4439 | 44.39% |
| CYP inhibitory promiscuity | - | 0.9067 | 90.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6239 | 62.39% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.6067 | 60.67% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9088 | 90.88% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6845 | 68.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.4934 | 49.34% |
| Estrogen receptor binding | + | 0.7422 | 74.22% |
| Androgen receptor binding | - | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.6489 | 64.89% |
| Aromatase binding | - | 0.5383 | 53.83% |
| PPAR gamma | + | 0.6122 | 61.22% |
| Honey bee toxicity | - | 0.6935 | 69.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.44% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.24% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.58% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.06% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.67% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.25% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.82% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.88% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
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 | 46235501 |
| LOTUS | LTS0114136 |
| wikiData | Q105268927 |