Cephalostatin 6
| Internal ID | cd5990ed-f672-42a3-9111-38510a5128cd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H70N2O10/c1-24-30-15-38(57)44-29-12-10-27-14-35-36(19-48(27,6)31(29)16-39(45(30)44)62-52(24)41(59)21-46(3,4)64-52)54-34-13-26-9-11-28-32(49(26,7)20-37(34)55-35)17-40(58)50(8)33(28)18-43-51(50,61)25(2)53(63-43)42(60)22-47(5,23-56)65-53/h16,18,24-28,30,32,38,40-43,56-61H,9-15,17,19-23H2,1-8H3 |
| InChI Key | GPCYNOXHQAAREG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H70N2O10 |
| Molecular Weight | 895.10 g/mol |
| Exact Mass | 894.50304643 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| NSC 378732 |
| 121038-34-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4462 | 44.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8341 | 83.41% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9777 | 97.77% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.7200 | 72.00% |
| CYP3A4 substrate | + | 0.7413 | 74.13% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8029 | 80.29% |
| CYP2C9 inhibition | - | 0.8324 | 83.24% |
| CYP2C19 inhibition | - | 0.8244 | 82.44% |
| CYP2D6 inhibition | - | 0.8796 | 87.96% |
| CYP1A2 inhibition | - | 0.5789 | 57.89% |
| CYP2C8 inhibition | + | 0.8318 | 83.18% |
| CYP inhibitory promiscuity | - | 0.5833 | 58.33% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5222 | 52.22% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | - | 0.7204 | 72.04% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5248 | 52.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6844 | 68.44% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4554 | 45.54% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.8046 | 80.46% |
| Androgen receptor binding | + | 0.7808 | 78.08% |
| Thyroid receptor binding | + | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.7414 | 74.14% |
| Aromatase binding | + | 0.6665 | 66.65% |
| PPAR gamma | + | 0.7998 | 79.98% |
| Honey bee toxicity | - | 0.6910 | 69.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 98.68% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.01% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 90.56% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.20% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.89% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.43% | 95.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.50% | 98.46% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.96% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.53% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.37% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.47% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.28% | 86.92% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.01% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.57% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.41% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 180003 |
| LOTUS | LTS0164375 |
| wikiData | Q105014771 |