Drechmerin B
| Internal ID | 1c027b38-afcf-41cf-9a86-f3d3ae7eebda |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/t15-,19+,20+,21-,22-,26-,27+,28-/m0/s1 |
| InChI Key | BXGYSFFJFNFYKT-PEORYIHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H37NO5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL5186420 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | - | 0.6649 | 66.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4483 | 44.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | - | 0.4852 | 48.52% |
| P-glycoprotein substrate | + | 0.5573 | 55.73% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | - | 0.8796 | 87.96% |
| CYP2C9 inhibition | - | 0.9375 | 93.75% |
| CYP2C19 inhibition | - | 0.9142 | 91.42% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.5943 | 59.43% |
| CYP2C8 inhibition | + | 0.6818 | 68.18% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5642 | 56.42% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.7268 | 72.68% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7351 | 73.51% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | III | 0.6447 | 64.47% |
| Estrogen receptor binding | + | 0.8764 | 87.64% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | + | 0.6322 | 63.22% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | + | 0.7572 | 75.72% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 99.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.68% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.99% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 88.34% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.97% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.80% | 97.25% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.90% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.60% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.35% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
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 | 139590922 |
| LOTUS | LTS0133680 |
| wikiData | Q104948008 |