14-deoxymacrosphelide C
| Internal ID | ac0e11fd-8042-4500-a7db-254432d823dd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/b8-5+,9-4+/t11-,12-,13-/m0/s1 |
| InChI Key | DDFFUOPVHNPKKO-VQAMEPPFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL14418873 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | + | 0.6987 | 69.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7302 | 73.02% |
| P-glycoprotein inhibitior | - | 0.8061 | 80.61% |
| P-glycoprotein substrate | - | 0.8766 | 87.66% |
| CYP3A4 substrate | - | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.8796 | 87.96% |
| CYP2C9 inhibition | - | 0.9049 | 90.49% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.9868 | 98.68% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7171 | 71.71% |
| Carcinogenicity (trinary) | Non-required | 0.6068 | 60.68% |
| Eye corrosion | - | 0.7249 | 72.49% |
| Eye irritation | - | 0.8397 | 83.97% |
| Skin irritation | - | 0.6460 | 64.60% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3681 | 36.81% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7934 | 79.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | III | 0.5877 | 58.77% |
| Estrogen receptor binding | - | 0.7456 | 74.56% |
| Androgen receptor binding | - | 0.7347 | 73.47% |
| Thyroid receptor binding | - | 0.7098 | 70.98% |
| Glucocorticoid receptor binding | - | 0.5219 | 52.19% |
| Aromatase binding | - | 0.6203 | 62.03% |
| PPAR gamma | - | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8105 | 81.05% |
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 | 89.90% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.49% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.13% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.10% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.81% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9972658 |
| LOTUS | LTS0188236 |
| wikiData | Q104976309 |