16-demethylrifamycin W
| Internal ID | f7c78b2a-6b8a-4dba-962a-093643c10e92 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H43NO11/c1-14-9-7-8-10-23(38)35-21-12-22(37)24-25(32(44)19(6)33(45)26(24)34(21)46)28(40)15(2)11-20(13-36)31(43)18(5)30(42)17(4)29(41)16(3)27(14)39/h7-12,14,16-18,20,27,29-31,36,39,41-45H,13H2,1-6H3,(H,35,38)/b9-7+,10-8-,15-11-/t14-,16+,17+,18-,20?,27-,29+,30-,31+/m0/s1 |
| InChI Key | WZMHKMYDUGGIAF-WMEOUHPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H43NO11 |
| Molecular Weight | 641.70 g/mol |
| Exact Mass | 641.28361119 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 1 |
| (7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| (7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17-hexamethyl-23-azatricyclo(22.3.1.05,27)octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| RefChem:78968 |
| CHEBI:212285 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7026 | 70.26% |
| OATP2B1 inhibitior | + | 0.5807 | 58.07% |
| OATP1B1 inhibitior | + | 0.8036 | 80.36% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | + | 0.6545 | 65.45% |
| P-glycoprotein substrate | + | 0.5460 | 54.60% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7665 | 76.65% |
| CYP2C9 inhibition | - | 0.6648 | 66.48% |
| CYP2C19 inhibition | - | 0.6372 | 63.72% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | + | 0.5991 | 59.91% |
| CYP2C8 inhibition | - | 0.5629 | 56.29% |
| CYP inhibitory promiscuity | + | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9171 | 91.71% |
| Carcinogenicity (trinary) | Non-required | 0.6413 | 64.13% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7300 | 73.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5353 | 53.53% |
| skin sensitisation | - | 0.8457 | 84.57% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5513 | 55.13% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | + | 0.7604 | 76.04% |
| Androgen receptor binding | + | 0.7404 | 74.04% |
| Thyroid receptor binding | + | 0.5407 | 54.07% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | + | 0.5359 | 53.59% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8078 | 80.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.47% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.58% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.77% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.38% | 96.90% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.77% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.69% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683597 |
| LOTUS | LTS0003392 |
| wikiData | Q105323318 |