28-dehydroxymethyl-28,30-dihydroxyrifamycin W
| Internal ID | 44813dfb-5a72-43fd-a57d-a61427da089d |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7Z,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-21-(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/C34H43NO12/c1-13-8-7-9-19(12-36)34(47)35-20-11-21(37)23-24(31(44)18(6)32(45)25(23)33(20)46)27(40)14(2)10-22(38)30(43)17(5)29(42)16(4)28(41)15(3)26(13)39/h7-11,13,15-17,22,26,28-30,36,38-39,41-45H,12H2,1-6H3,(H,35,47)/b8-7+,14-10-,19-9-/t13-,15+,16-,17+,22+,26-,28-,29-,30+/m0/s1 |
| InChI Key | MUMTYXMHUQYNAX-YHDZRBOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H43NO12 |
| Molecular Weight | 657.70 g/mol |
| Exact Mass | 657.27852581 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 1 |
| (7Z,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-21-(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,9R,10R,11R,12S,13S,14S,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-21-(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:89996 |
| CHEBI:225114 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6510 | 65.10% |
| OATP2B1 inhibitior | - | 0.5611 | 56.11% |
| OATP1B1 inhibitior | + | 0.7873 | 78.73% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | + | 0.6141 | 61.41% |
| P-glycoprotein substrate | + | 0.5886 | 58.86% |
| CYP3A4 substrate | + | 0.6449 | 64.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.7728 | 77.28% |
| CYP2C9 inhibition | - | 0.7701 | 77.01% |
| CYP2C19 inhibition | - | 0.7562 | 75.62% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.5059 | 50.59% |
| CYP2C8 inhibition | - | 0.5916 | 59.16% |
| CYP inhibitory promiscuity | - | 0.6960 | 69.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7093 | 70.93% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6272 | 62.72% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | III | 0.6495 | 64.95% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.6848 | 68.48% |
| Aromatase binding | + | 0.5436 | 54.36% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.7762 | 77.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7747 | 77.47% |
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 | 97.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.69% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.75% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.76% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.70% | 91.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.50% | 95.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.30% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.00% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.68% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.28% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589327 |
| LOTUS | LTS0129631 |
| wikiData | Q105172571 |