3,31-Dihydroxyrifamycin S
| Internal ID | 29b579ac-1ac9-40b4-bf54-7e6377e8f1d3 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,29-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H45NO14/c1-15-10-9-11-21(14-39)28(42)17(3)27(41)18(4)33(51-20(6)40)16(2)22(49-8)12-13-50-37(7)35(47)25-23-24(29(43)19(5)34(25)52-37)30(44)26(38-36(15)48)32(46)31(23)45/h9-13,16-18,21-22,27-28,33,39,41-44H,14H2,1-8H3,(H,38,48)/b11-9+,13-12+,15-10-/t16-,17+,18-,21-,22+,27-,28-,33-,37+/m1/s1 |
| InChI Key | HZPYFOHDSMHJDD-LAPQMNFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H45NO14 |
| Molecular Weight | 727.70 g/mol |
| Exact Mass | 727.28400511 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8508 | 85.08% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5820 | 58.20% |
| OATP2B1 inhibitior | - | 0.5208 | 52.08% |
| OATP1B1 inhibitior | + | 0.7621 | 76.21% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9884 | 98.84% |
| P-glycoprotein inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein substrate | + | 0.7596 | 75.96% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| CYP3A4 inhibition | - | 0.6795 | 67.95% |
| CYP2C9 inhibition | - | 0.7512 | 75.12% |
| CYP2C19 inhibition | - | 0.8090 | 80.90% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.6586 | 65.86% |
| CYP2C8 inhibition | + | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | + | 0.5079 | 50.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.5292 | 52.92% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7823 | 78.23% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7527 | 75.27% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6201 | 62.01% |
| Acute Oral Toxicity (c) | III | 0.6542 | 65.42% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | + | 0.6605 | 66.05% |
| PPAR gamma | + | 0.7894 | 78.94% |
| Honey bee toxicity | - | 0.7172 | 71.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 | 99.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.58% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.67% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.38% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.71% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.90% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.25% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.61% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
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 | 139589328 |
| LOTUS | LTS0260262 |
| wikiData | Q105035785 |