Saccharolidin A
| Internal ID | 5b7cf7fd-ddcc-4c1f-8084-ebba59b5c35d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2Z,4Z,10Z,12Z)-8-[(E)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O9/c1-10-11-12-15-32-30-21-24(2)14-13-16-33(44-9)36(28(6)35(42)27(5)31(40)19-18-26(4)29(7)39)47-34(41)20-17-25(3)22-38(8,37(30)43)46-23-45-32/h13-14,16-20,22,26-30,32-33,35-37,39,42-43H,10-12,15,21,23H2,1-9H3/b16-13-,19-18+,20-17-,24-14-,25-22- |
| InChI Key | MXONVNSWVIIQFN-SQPXZVOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O9 |
| Molecular Weight | 660.90 g/mol |
| Exact Mass | 660.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9306 | 93.06% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7317 | 73.17% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | + | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | + | 0.8032 | 80.32% |
| P-glycoprotein substrate | + | 0.7759 | 77.59% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | + | 0.5981 | 59.81% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.7308 | 73.08% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.7240 | 72.40% |
| CYP2C8 inhibition | + | 0.7764 | 77.64% |
| CYP inhibitory promiscuity | - | 0.9460 | 94.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5749 | 57.49% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.6548 | 65.48% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8170 | 81.70% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5187 | 51.87% |
| Acute Oral Toxicity (c) | III | 0.4111 | 41.11% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.6536 | 65.36% |
| Thyroid receptor binding | + | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.7755 | 77.55% |
| Aromatase binding | + | 0.5955 | 59.55% |
| PPAR gamma | + | 0.6936 | 69.36% |
| Honey bee toxicity | - | 0.6456 | 64.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5560 | 55.60% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.09% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.24% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.04% | 94.80% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.03% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.81% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.88% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.62% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.77% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.09% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.02% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.38% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.29% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.44% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.33% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.08% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583984 |
| LOTUS | LTS0038464 |
| wikiData | Q75070181 |