Sanctolide A
| Internal ID | c714981c-b838-474c-b8ae-36e598cf20ea |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (3S,7E,14S)-14-[(2S)-2-methoxyheptyl]-9,11-dimethyl-3-propan-2-yl-1,4-dioxa-9-azacyclotetradec-7-ene-2,5,10-trione |
| SMILES (Canonical) | CCCCCC(CC1CCC(C(=O)N(C=CCC(=O)OC(C(=O)O1)C(C)C)C)C)OC |
| SMILES (Isomeric) | CCCCC[C@@H](C[C@@H]1CCC(C(=O)N(/C=C/CC(=O)O[C@H](C(=O)O1)C(C)C)C)C)OC |
| InChI | InChI=1S/C24H41NO6/c1-7-8-9-11-19(29-6)16-20-14-13-18(4)23(27)25(5)15-10-12-21(26)31-22(17(2)3)24(28)30-20/h10,15,17-20,22H,7-9,11-14,16H2,1-6H3/b15-10+/t18?,19-,20-,22-/m0/s1 |
| InChI Key | AOZCVYYAEZOYGW-IYSKLBKZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H41NO6 |
| Molecular Weight | 439.60 g/mol |
| Exact Mass | 439.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| DTXSID101046476 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9313 | 93.13% |
| Caco-2 | + | 0.5627 | 56.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4081 | 40.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | + | 0.7904 | 79.04% |
| P-glycoprotein substrate | + | 0.6840 | 68.40% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | + | 0.6819 | 68.19% |
| CYP2C9 inhibition | - | 0.7917 | 79.17% |
| CYP2C19 inhibition | - | 0.6306 | 63.06% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7559 | 75.59% |
| CYP2C8 inhibition | - | 0.7409 | 74.09% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.5820 | 58.20% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6381 | 63.81% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5771 | 57.71% |
| Acute Oral Toxicity (c) | III | 0.7189 | 71.89% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | - | 0.5497 | 54.97% |
| Thyroid receptor binding | - | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | + | 0.5983 | 59.83% |
| PPAR gamma | - | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.8965 | 89.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.74% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.04% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.73% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.97% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.56% | 94.66% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.14% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.96% | 91.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.95% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.50% | 82.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.07% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.74% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.83% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.43% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.95% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.18% | 93.31% |
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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| PubChem | 60166745 |
| LOTUS | LTS0193367 |
| wikiData | Q104916093 |