Cephalostatin 3
| Internal ID | 6db71b45-8685-45f7-85b6-11b2e8d4dc8b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H76N2O11/c1-26-32-14-15-33-34-13-11-30-17-38-40(21-49(30,8)52(34,63)23-42(60)51(32,33)25-65-54(26)45(62)27(2)46(4,5)67-54)57-37-16-29-10-12-31-35(48(29,7)20-39(37)56-38)18-41(59)50(9)36(31)19-44-53(50,64)28(3)55(66-44)43(61)22-47(6,24-58)68-55/h15,19,26-32,34-35,41,43-45,58-59,61-64H,10-14,16-18,20-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44-,45+,47-,48-,49-,50+,51+,52+,53+,54+,55-/m0/s1 |
| InChI Key | RRIQAWNFJSPGFF-IATHBUGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H76N2O11 |
| Molecular Weight | 941.20 g/mol |
| Exact Mass | 940.54491124 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| CHEMBL430030 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4841 | 48.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | + | 0.7504 | 75.04% |
| P-glycoprotein substrate | + | 0.7611 | 76.11% |
| CYP3A4 substrate | + | 0.7465 | 74.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8655 | 86.55% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.6522 | 65.22% |
| CYP2C8 inhibition | + | 0.7803 | 78.03% |
| CYP inhibitory promiscuity | - | 0.7841 | 78.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5086 | 50.86% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6937 | 69.37% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8184 | 81.84% |
| Acute Oral Toxicity (c) | III | 0.6822 | 68.22% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.7764 | 77.64% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.8066 | 80.66% |
| Honey bee toxicity | - | 0.6857 | 68.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9138 | 91.38% |
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 | 97.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.58% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 91.39% | 98.46% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.37% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.08% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.01% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.37% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.22% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.76% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.35% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.99% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.00% | 89.34% |
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 | 23426344 |
| LOTUS | LTS0212808 |
| wikiData | Q105244112 |