Pamamycin-635A
| Internal ID | be023058-bd75-4af7-a33e-7d267cfcde1d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,5R,6R,7S,10R,11R,14S,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H65NO7/c1-10-13-26(38(8)9)21-27-15-16-34(41-27)28(12-3)35-23(5)31-18-20-32(43-31)24(6)36(39)44-29(14-11-2)22(4)30-17-19-33(42-30)25(7)37(40)45-35/h22-35H,10-21H2,1-9H3/t22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,35+/m0/s1 |
| InChI Key | LAAODBFZDCFTGA-OHPANPDOSA-N |
| Popularity | 2 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) | 6.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| SCHEMBL29885007 |
| CHEBI:214343 |
| (1R,2S,5R,6R,7S,10R,11R,14S,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | - | 0.7646 | 76.46% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8315 | 83.15% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.6346 | 63.46% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| 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 | - | 0.7227 | 72.27% |
| 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 | - | 0.8942 | 89.42% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5583 | 55.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4542 | 45.42% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.6936 | 69.36% |
| Androgen receptor binding | + | 0.5976 | 59.76% |
| Thyroid receptor binding | - | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | + | 0.6271 | 62.71% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 95.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.60% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.32% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.46% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.32% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.93% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.34% | 94.45% |
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 | 11456411 |
| LOTUS | LTS0005671 |
| wikiData | Q105148534 |