Pamamycin-635D
| Internal ID | 4eafcfa4-5c74-4c7d-8fa7-0b9a2e5c669c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,11-diethyl-6-methyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H65NO7/c1-9-13-25(38(7)8)21-27-15-17-31(41-27)23(5)35-24(6)32-19-20-34(44-32)30(12-4)36(39)43-26(14-10-2)22-28-16-18-33(42-28)29(11-3)37(40)45-35/h23-35H,9-22H2,1-8H3/t23-,24-,25-,26+,27+,28+,29+,30-,31-,32+,33-,34-,35+/m1/s1 |
| InChI Key | GKCMYFDOEDNKDO-FEPBARMFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H65NO7 |
| Molecular Weight | 635.90 g/mol |
| Exact Mass | 635.47610341 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | - | 0.7682 | 76.82% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8041 | 80.41% |
| P-glycoprotein inhibitior | + | 0.7379 | 73.79% |
| P-glycoprotein substrate | + | 0.7114 | 71.14% |
| CYP3A4 substrate | + | 0.6714 | 67.14% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7236 | 72.36% |
| CYP3A4 inhibition | - | 0.7163 | 71.63% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8793 | 87.93% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | - | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.9919 | 99.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8876 | 88.76% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5383 | 53.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5083 | 50.83% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7268 | 72.68% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7258 | 72.58% |
| Androgen receptor binding | + | 0.5961 | 59.61% |
| Thyroid receptor binding | - | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.6263 | 62.63% |
| Aromatase binding | + | 0.5809 | 58.09% |
| PPAR gamma | + | 0.5361 | 53.61% |
| Honey bee toxicity | - | 0.7685 | 76.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8026 | 80.26% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.34% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.92% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 89.30% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.54% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.36% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.51% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.68% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.22% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.61% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.19% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.86% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.12% | 97.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.87% | 93.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.39% | 95.93% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 80.00% | 98.77% |
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 | 10532130 |
| LOTUS | LTS0255748 |
| wikiData | Q77378484 |