8-Demethylgeldanamycin
| Internal ID | 229740bd-ed86-4932-a198-3f6d8bd8a6c2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,12,16-trimethyl-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/C28H38N2O9/c1-15-12-18-25(33)19(14-20(31)26(18)38-6)30-27(34)17(3)8-7-9-21(36-4)22(39-28(29)35)11-10-16(2)24(32)23(13-15)37-5/h7-11,14-16,21-24,32H,12-13H2,1-6H3,(H2,29,35)(H,30,34)/b9-7-,11-10+,17-8+/t15-,16+,21+,22+,23+,24-/m1/s1 |
| InChI Key | HHCQVBCBDZQDKS-KNWAINQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38N2O9 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL464370 |
| [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9268 | 92.68% |
| Caco-2 | - | 0.7114 | 71.14% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4860 | 48.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | + | 0.9260 | 92.60% |
| P-glycoprotein substrate | + | 0.8369 | 83.69% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.8016 | 80.16% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | + | 0.5064 | 50.64% |
| CYP inhibitory promiscuity | - | 0.9492 | 94.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5357 | 53.57% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4657 | 46.57% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7412 | 74.12% |
| Acute Oral Toxicity (c) | III | 0.7692 | 76.92% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.7674 | 76.74% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8582 | 85.82% |
| Aromatase binding | - | 0.5104 | 51.04% |
| PPAR gamma | + | 0.7648 | 76.48% |
| Honey bee toxicity | - | 0.6832 | 68.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7563 | 75.63% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.17% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.52% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.45% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.12% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.08% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.71% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.36% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.74% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.52% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.48% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.98% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.97% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.59% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11519596 |
| LOTUS | LTS0113412 |
| wikiData | Q105028160 |