Cephalostatin 13
| Internal ID | 461cacb2-1865-48b2-8e7e-0d24e5f31cb0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O13/c1-24-51(64)41(66-53(24)39(61)20-45(3,22-57)68-53)17-32-28-11-9-26-13-34-36(19-47(26,5)30(28)15-37(59)49(32,51)7)55-35-14-27-10-12-29-31(48(27,6)44(63)43(35)56-34)16-38(60)50(8)33(29)18-42-52(50,65)25(2)54(67-42)40(62)21-46(4,23-58)69-54/h17-18,24-31,37-42,44,57-65H,9-16,19-23H2,1-8H3/t24-,25-,26-,27-,28+,29+,30-,31-,37+,38+,39+,40+,41-,42-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/m0/s1 |
| InChI Key | ZZWDNFAHBZOHKA-PXTNZQIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H76N2O13 |
| Molecular Weight | 961.20 g/mol |
| Exact Mass | 960.53474048 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 2 |
| RefChem:124417 |
| 158371-97-2 |
| CHEMBL256953 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9399 | 93.99% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4707 | 47.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.6816 | 68.16% |
| CYP3A4 substrate | + | 0.7244 | 72.44% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.9299 | 92.99% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.7186 | 71.86% |
| CYP2C8 inhibition | + | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.7115 | 71.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4972 | 49.72% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7472 | 74.72% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4748 | 47.48% |
| Acute Oral Toxicity (c) | III | 0.6131 | 61.31% |
| Estrogen receptor binding | + | 0.7806 | 78.06% |
| Androgen receptor binding | + | 0.7762 | 77.62% |
| Thyroid receptor binding | + | 0.6134 | 61.34% |
| Glucocorticoid receptor binding | + | 0.7356 | 73.56% |
| Aromatase binding | + | 0.6628 | 66.28% |
| PPAR gamma | + | 0.8066 | 80.66% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7917 | 79.17% |
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 | 97.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.23% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.88% | 98.46% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.90% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.08% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.13% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.82% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.76% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.43% | 86.92% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.34% | 97.53% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.99% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.81% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
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 | 21774831 |
| LOTUS | LTS0214968 |
| wikiData | Q105387138 |