Cephalostatin 12
| Internal ID | 2b178025-d53e-47d7-81d3-a9aeb6946067 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O12/c1-25-51(63)43(65-53(25)41(61)21-45(3,23-57)67-53)17-33-29-11-9-27-13-35-37(19-47(27,5)31(29)15-39(59)49(33,51)7)55-36-14-28-10-12-30-32(48(28,6)20-38(36)56-35)16-40(60)50(8)34(30)18-44-52(50,64)26(2)54(66-44)42(62)22-46(4,24-58)68-54/h17-18,25-32,39-44,57-64H,9-16,19-24H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/m0/s1 |
| InChI Key | NVRMDLWDRHEFNO-LGANMPMMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H76N2O12 |
| Molecular Weight | 945.20 g/mol |
| Exact Mass | 944.53982586 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 2 |
| CHEMBL403143 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9608 | 96.08% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4045 | 40.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9472 | 94.72% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | + | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8696 | 86.96% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.6877 | 68.77% |
| CYP2C8 inhibition | + | 0.6845 | 68.45% |
| CYP inhibitory promiscuity | - | 0.7647 | 76.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5121 | 51.21% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.6918 | 69.18% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7462 | 74.62% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.6353 | 63.53% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.7762 | 77.62% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | + | 0.8054 | 80.54% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8417 | 84.17% |
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 | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.31% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.41% | 98.46% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.49% | 89.05% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.87% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.96% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.84% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21774830 |
| LOTUS | LTS0212213 |
| wikiData | Q105186379 |