16-demethyl-34a-dehydroxy rifamycin W
| Internal ID | 4d11f2b4-9c30-458f-be13-7ab9febffa2f |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| SMILES (Canonical) | CC1C=CC=CC(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)C)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C\C([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C |
| InChI | InChI=1S/C34H43NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-19,27-28,30-31,38-39,41-44H,1-7H3,(H,35,37)/b10-8+,11-9-,16-12-/t14-,15?,17+,18+,19+,27-,28-,30+,31+/m0/s1 |
| InChI Key | QESARTPORXKNRD-OFPDZIKYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H43NO10 |
| Molecular Weight | 625.70 g/mol |
| Exact Mass | 625.28869657 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.8378 | 83.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | + | 0.5862 | 58.62% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | + | 0.6219 | 62.19% |
| P-glycoprotein substrate | - | 0.5197 | 51.97% |
| CYP3A4 substrate | + | 0.6375 | 63.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.7588 | 75.88% |
| CYP2C9 inhibition | - | 0.6318 | 63.18% |
| CYP2C19 inhibition | - | 0.6571 | 65.71% |
| CYP2D6 inhibition | - | 0.7802 | 78.02% |
| CYP1A2 inhibition | + | 0.5973 | 59.73% |
| CYP2C8 inhibition | - | 0.6507 | 65.07% |
| CYP inhibitory promiscuity | + | 0.5605 | 56.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8983 | 89.83% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | + | 0.6563 | 65.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6720 | 67.20% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.7210 | 72.10% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.6724 | 67.24% |
| Aromatase binding | - | 0.5051 | 50.51% |
| PPAR gamma | + | 0.7350 | 73.50% |
| Honey bee toxicity | - | 0.7813 | 78.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8739 | 87.39% |
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 | 97.01% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.59% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.27% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.13% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.74% | 95.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.94% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.03% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.38% | 96.67% |
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 | 146683596 |
| LOTUS | LTS0109890 |
| wikiData | Q105219354 |