17-Hydroxymethyl-17-demethoxygeldanamycin
| Internal ID | 01426a5d-6ce2-464c-b361-00058ac6b809 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-19-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40N2O9/c1-15-10-19-20(14-32)22(33)13-21(26(19)35)31-28(36)16(2)8-7-9-23(38-5)27(40-29(30)37)18(4)12-17(3)25(34)24(11-15)39-6/h7-9,12-13,15,17,23-25,27,32,34H,10-11,14H2,1-6H3,(H2,30,37)(H,31,36)/b9-7-,16-8-,18-12-/t15-,17+,23+,24+,25-,27+/m1/s1 |
| InChI Key | ARMYBYURPGCOIX-GCJLKVIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40N2O9 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9179 | 91.79% |
| Caco-2 | - | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6373 | 63.73% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.8756 | 87.56% |
| P-glycoprotein substrate | + | 0.9297 | 92.97% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.6999 | 69.99% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.7806 | 78.06% |
| CYP2D6 inhibition | - | 0.8830 | 88.30% |
| CYP1A2 inhibition | - | 0.7687 | 76.87% |
| CYP2C8 inhibition | + | 0.5443 | 54.43% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5414 | 54.14% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5108 | 51.08% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6397 | 63.97% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7315 | 73.15% |
| Acute Oral Toxicity (c) | III | 0.7063 | 70.63% |
| Estrogen receptor binding | + | 0.7832 | 78.32% |
| Androgen receptor binding | + | 0.8055 | 80.55% |
| Thyroid receptor binding | + | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | + | 0.8624 | 86.24% |
| Aromatase binding | + | 0.6203 | 62.03% |
| PPAR gamma | + | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.6673 | 66.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8033 | 80.33% |
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 | 99.46% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.91% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.62% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.10% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.69% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.38% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.42% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.18% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
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 | 139586306 |
| LOTUS | LTS0040495 |
| wikiData | Q77503706 |