Sch 60057
| Internal ID | 3c974c4c-7686-4a77-afe3-9ed6886a0169 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyprenols |
| IUPAC Name | (2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,34-tetraene-1,15,19,23,27,31-hexol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H84O6/c1-37(2)19-13-26-41(6,47)28-15-30-43(8,49)32-17-34-45(10,51)35-18-33-44(9,50)31-16-29-42(7,48)27-14-24-39(4)22-11-20-38(3)21-12-23-40(5)25-36-46/h19,21-22,25,46-51H,11-18,20,23-24,26-36H2,1-10H3/b38-21+,39-22+,40-25+ |
| InChI Key | LZPKHIWZLREKGD-VEXHCKPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H84O6 |
| Molecular Weight | 721.10 g/mol |
| Exact Mass | 720.62679039 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 10.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 30 |
| SCH 60057 |
| (2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,34-tetraene-1,15,19,23,27,31-hexol |
| 3,7,11,15,19,23,27,31,35-nonamethyl-2E,6E,10E,34-hexatriacontatetraene-1,15,19,23,27,31-hexol |
| Sch-60057 |
| Antibiotic Sch 60057 |
| AKOS040735393 |
| BS-1387 |
| NCGC00384699-01!(2E,6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,34-tetraene-1,15,19,23,27,31-hexol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.8308 | 83.08% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6028 | 60.28% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | + | 0.8475 | 84.75% |
| P-glycoprotein inhibitior | + | 0.6846 | 68.46% |
| P-glycoprotein substrate | - | 0.8663 | 86.63% |
| CYP3A4 substrate | + | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 0.8168 | 81.68% |
| CYP2D6 substrate | - | 0.7766 | 77.66% |
| CYP3A4 inhibition | - | 0.6904 | 69.04% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8908 | 89.08% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.8497 | 84.97% |
| CYP2C8 inhibition | - | 0.8482 | 84.82% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7319 | 73.19% |
| Eye corrosion | - | 0.9490 | 94.90% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | - | 0.6250 | 62.50% |
| Skin corrosion | - | 0.9850 | 98.50% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4768 | 47.68% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.8733 | 87.33% |
| skin sensitisation | + | 0.5909 | 59.09% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4825 | 48.25% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | - | 0.6142 | 61.42% |
| Thyroid receptor binding | + | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | + | 0.6397 | 63.97% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | + | 0.7141 | 71.41% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8529 | 85.29% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.42% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.46% | 97.29% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.37% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.48% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.10% | 93.56% |
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 | 9918271 |
| LOTUS | LTS0179645 |
| wikiData | Q77521326 |