Neorustmicin D
| Internal ID | 2117d0ea-f948-4220-80f2-d4b2c17c62f8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,4R,7E,9S,10S,11E,13R,14R)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O5/c1-7-17-12(3)10-14(5)18(22)13(4)8-11(2)9-16(21)19(23)15(6)20(24)25-17/h8,10,12-13,15,17-19,22-23H,7,9H2,1-6H3/b11-8+,14-10+/t12-,13+,15-,17-,18+,19-/m1/s1 |
| InChI Key | NSIYKHMKVAGRQL-ZEAMGNRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:927653 |
| Erythronolide A, 6,7,10,11-tetradehydro-4-demethyl-9-deoxo-5,6,11,12-tetradeoxy-9-hydroxy-4-oxo- |
| 104169-50-8 |
| CHEBI:222450 |
| (3R,4R,7E,9S,10S,11E,13R,14R)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.5167 | 51.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6242 | 62.42% |
| P-glycoprotein inhibitior | - | 0.6150 | 61.50% |
| P-glycoprotein substrate | - | 0.7344 | 73.44% |
| CYP3A4 substrate | - | 0.5110 | 51.10% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.8000 | 80.00% |
| CYP2C9 inhibition | - | 0.8618 | 86.18% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.8379 | 83.79% |
| CYP2C8 inhibition | - | 0.9253 | 92.53% |
| CYP inhibitory promiscuity | - | 0.9272 | 92.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5408 | 54.08% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9466 | 94.66% |
| Skin irritation | - | 0.5942 | 59.42% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6959 | 69.59% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6687 | 66.87% |
| skin sensitisation | - | 0.6955 | 69.55% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6604 | 66.04% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | - | 0.6596 | 65.96% |
| Thyroid receptor binding | - | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.5487 | 54.87% |
| Aromatase binding | - | 0.7579 | 75.79% |
| PPAR gamma | - | 0.5136 | 51.36% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9405 | 94.05% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.81% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
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 | 139589006 |
| LOTUS | LTS0043505 |
| wikiData | Q105185083 |