3,7-diketocephalosporin P1
| Internal ID | ba9a7a80-ce3f-4807-86c6-75fb84f85c29 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | 2-[(4S,6S,8S,10R,14S,16S)-16-acetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC1C2C(C(=O)C3(C(C2(CCC1=O)C)CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1C2[C@@H](C(=O)[C@]3(C([C@]2(CCC1=O)C)CCC4[C@@]3(C[C@@H](C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)O |
| InChI | InChI=1S/C31H44O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20,22-23,25-26,34H,8,10-15H2,1-7H3,(H,36,37)/t17-,20?,22+,23?,25?,26+,29-,30+,31-/m1/s1 |
| InChI Key | UBJNORSUSWIGIG-CHXIOFPISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O7 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.7096 | 70.96% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.7026 | 70.26% |
| OATP1B3 inhibitior | - | 0.4944 | 49.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein substrate | - | 0.6003 | 60.03% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7834 | 78.34% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | + | 0.4926 | 49.26% |
| CYP inhibitory promiscuity | - | 0.8049 | 80.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | + | 0.6243 | 62.43% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5531 | 55.31% |
| skin sensitisation | - | 0.7134 | 71.34% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.4497 | 44.97% |
| Estrogen receptor binding | + | 0.7794 | 77.94% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.5300 | 53.00% |
| Glucocorticoid receptor binding | + | 0.8393 | 83.93% |
| Aromatase binding | + | 0.7902 | 79.02% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.7182 | 71.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.95% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.44% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.99% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.12% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.10% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.88% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.78% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.82% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.25% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684190 |
| LOTUS | LTS0139876 |
| wikiData | Q105269321 |