4,5-Dihydrogeldanamycin
| Internal ID | 7b4997ba-7383-49d8-8125-b3fb3b504561 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,13-15,17,22-24,26,33H,8,10-12H2,1-7H3,(H2,30,36)(H,31,35)/b16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 |
| InChI Key | JRZJKWGQFNTSRN-UTWVXPODSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C29H42N2O9 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.28903092 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| DTXSID901017663 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8980 | 89.80% |
| Caco-2 | - | 0.7421 | 74.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5928 | 59.28% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | + | 0.8770 | 87.70% |
| P-glycoprotein substrate | + | 0.8410 | 84.10% |
| CYP3A4 substrate | + | 0.7011 | 70.11% |
| CYP2C9 substrate | + | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.7674 | 76.74% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.7774 | 77.74% |
| CYP2C8 inhibition | + | 0.5281 | 52.81% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6622 | 66.22% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5234 | 52.34% |
| skin sensitisation | - | 0.8654 | 86.54% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | III | 0.7352 | 73.52% |
| Estrogen receptor binding | + | 0.7471 | 74.71% |
| Androgen receptor binding | + | 0.7856 | 78.56% |
| Thyroid receptor binding | + | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.8522 | 85.22% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.7014 | 70.14% |
| Honey bee toxicity | - | 0.7101 | 71.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6937 | 69.37% |
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 | 98.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.23% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.62% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.26% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.85% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.93% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.46% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.42% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.63% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.97% | 97.33% |
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 | 15222269 |
| LOTUS | LTS0122700 |
| wikiData | Q105134214 |