14-Hydroxy-5,13,17,26-tetramethyl-27-methylidene-2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-11,23-dione
| Internal ID | 1006ce43-b432-414f-9390-15bf5e0ac725 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14-hydroxy-5,13,17,26-tetramethyl-27-methylidene-2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-11,23-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O8/c1-16-10-11-29-15-33-25(31)13-17(2)26(32)27-34-19(4)20(36-27)8-6-7-9-24(30)37-22-14-21(35-23(29)12-16)18(3)28(22,29)5/h6-9,12-13,19-23,26-27,32H,3,10-11,14-15H2,1-2,4-5H3 |
| InChI Key | FSBDKDZPVYYVHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-5,13,17,26-tetramethyl-27-methylidene-2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-11,23-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0eb21a80-8618-11ee-8832-cddfddef7d20.jpg "2D Structure of 14-Hydroxy-5,13,17,26-tetramethyl-27-methylidene-2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-11,23-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.6838 | 68.38% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7890 | 78.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.7785 | 77.85% |
| P-glycoprotein substrate | + | 0.6824 | 68.24% |
| CYP3A4 substrate | + | 0.6963 | 69.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.9397 | 93.97% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.7076 | 70.76% |
| CYP2C8 inhibition | + | 0.5303 | 53.03% |
| CYP inhibitory promiscuity | - | 0.9709 | 97.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5417 | 54.17% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | + | 0.5459 | 54.59% |
| Skin corrosion | - | 0.9015 | 90.15% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7107 | 71.07% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | III | 0.4247 | 42.47% |
| Estrogen receptor binding | + | 0.7378 | 73.78% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | + | 0.5504 | 55.04% |
| Glucocorticoid receptor binding | + | 0.8025 | 80.25% |
| Aromatase binding | + | 0.6048 | 60.48% |
| PPAR gamma | + | 0.6180 | 61.80% |
| Honey bee toxicity | - | 0.6406 | 64.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.43% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.00% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.76% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.52% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.76% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.66% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.66% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.91% | 95.52% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.05% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814822 |
| LOTUS | LTS0196186 |
| wikiData | Q104166728 |