Pamamycin-621D
| Internal ID | 3561ff82-53a8-4bfe-a89e-02c293385072 |
| 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]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | CCCC1CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)CC)C)C(C)C4CCC(O4)CC(CCC)N(C)C)C |
| SMILES (Isomeric) | CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)CC)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)N(C)C)C |
| InChI | InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-14-16-30(40-27)22(4)34-23(5)31-18-19-33(43-31)29(11-3)36(39)42-26(13-10-2)21-28-15-17-32(41-28)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+/m1/s1 |
| InChI Key | QABDEMBYXLZGFV-SWOVJPHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H63NO7 |
| Molecular Weight | 621.90 g/mol |
| Exact Mass | 621.46045335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | - | 0.7589 | 75.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | + | 0.7514 | 75.14% |
| P-glycoprotein substrate | + | 0.7487 | 74.87% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| 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 | - | 0.5842 | 58.42% |
| 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 | - | 0.8912 | 89.12% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5283 | 52.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4612 | 46.12% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| 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 | + | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7352 | 73.52% |
| Androgen receptor binding | + | 0.5885 | 58.85% |
| Thyroid receptor binding | - | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.6299 | 62.99% |
| Aromatase binding | + | 0.5699 | 56.99% |
| PPAR gamma | + | 0.5375 | 53.75% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.34% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.15% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 89.06% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.79% | 98.59% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.54% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.35% | 93.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.66% | 98.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.88% | 89.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.86% | 98.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.61% | 98.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.28% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.04% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.93% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.04% | 94.66% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.99% | 95.93% |
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 | 10555869 |
| LOTUS | LTS0210554 |
| wikiData | Q77559332 |