Gageomacrolactin 2
| Internal ID | 59a910aa-898d-43c2-8fb6-9fd3210f5186 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O10/c1-22-14-8-4-3-5-10-18-25(38-2)20-23(33)15-9-6-11-16-24(17-12-7-13-19-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3,5-7,9-13,16,18-19,22-26,28-33,35-37H,4,8,14-15,17,20-21H2,1-2H3/b5-3+,9-6-,12-7+,16-11+,18-10+,19-13-/t22-,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1 |
| InChI Key | RQTSCDVSKIOZMR-DEKVHSLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O10 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 1428653-22-8 |
| (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14-hydroxy-16-methoxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| CHEMBL2289502 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7514 | 75.14% |
| Caco-2 | - | 0.8430 | 84.30% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7688 | 76.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8259 | 82.59% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8213 | 82.13% |
| P-glycoprotein inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein substrate | - | 0.6279 | 62.79% |
| CYP3A4 substrate | + | 0.6700 | 67.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.9330 | 93.30% |
| CYP2C19 inhibition | - | 0.9378 | 93.78% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.9327 | 93.27% |
| CYP2C8 inhibition | + | 0.4479 | 44.79% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7746 | 77.46% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8708 | 87.08% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7271 | 72.71% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | + | 0.6069 | 60.69% |
| Thyroid receptor binding | - | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.5935 | 59.35% |
| Aromatase binding | - | 0.5814 | 58.14% |
| PPAR gamma | + | 0.5452 | 54.52% |
| Honey bee toxicity | - | 0.7131 | 71.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6962 | 69.62% |
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 | 97.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.86% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.06% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.64% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.74% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.64% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.49% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.37% | 95.83% |
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 | 76320318 |
| LOTUS | LTS0274343 |
| wikiData | Q105243587 |