Rifamycin Y
| Internal ID | 04c03efa-ee14-4073-bb08-e4f960da5507 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 2-[[(9E,19E,21Z)-13-acetyloxy-2,15,18,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H47NO15/c1-17-11-10-13-38(7,50)35(47)21(5)30(44)19(3)33(54-22(6)41)18(2)24(51-9)12-14-53-39(8)36(48)29-27-25(52-16-26(42)43)15-23(40-37(17)49)32(46)28(27)31(45)20(4)34(29)55-39/h10-15,18-19,21,24,30,33,44-46,50H,16H2,1-9H3,(H,40,49)(H,42,43)/b13-10+,14-12+,17-11- |
| InChI Key | WVPVVIOXGMSGRF-UWATUFKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H47NO15 |
| Molecular Weight | 769.80 g/mol |
| Exact Mass | 769.29456979 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8985 | 89.85% |
| Caco-2 | - | 0.8564 | 85.64% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 0.5428 | 54.28% |
| OATP1B1 inhibitior | + | 0.7694 | 76.94% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein substrate | + | 0.8014 | 80.14% |
| CYP3A4 substrate | + | 0.6939 | 69.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.7910 | 79.10% |
| CYP2C9 inhibition | - | 0.8236 | 82.36% |
| CYP2C19 inhibition | - | 0.8848 | 88.48% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.7994 | 79.94% |
| CYP2C8 inhibition | + | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.7432 | 74.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4806 | 48.06% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5301 | 53.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6953 | 69.53% |
| Micronuclear | + | 0.8659 | 86.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8350 | 83.50% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9122 | 91.22% |
| Acute Oral Toxicity (c) | III | 0.7492 | 74.92% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.7837 | 78.37% |
| Thyroid receptor binding | + | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | + | 0.7920 | 79.20% |
| Honey bee toxicity | - | 0.6932 | 69.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8974 | 89.74% |
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 | 99.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.54% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.28% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.25% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.91% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.54% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.82% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.15% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.12% | 94.75% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.01% | 94.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.88% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.14% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.06% | 91.07% |
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 | 5967017 |
| LOTUS | LTS0001302 |
| wikiData | Q77374192 |