Pamamycin-649B
| Internal ID | 90a8663f-2dc0-4b52-bf97-40dd33ff0199 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2R,5S,6R,7S,10R,11S,14R,15R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11,15-trimethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H67NO7/c1-10-14-26(39(8)9)22-27-16-17-34(42-27)28(12-3)36-24(6)32-20-21-35(44-32)29(13-4)38(41)45-30(15-11-2)23(5)31-18-19-33(43-31)25(7)37(40)46-36/h23-36H,10-22H2,1-9H3/t23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+/m0/s1 |
| InChI Key | MFMJBJLUIRYLLE-CTVFDYKESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H67NO7 |
| Molecular Weight | 649.90 g/mol |
| Exact Mass | 649.49175348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| Pamamycin-649B |
| (1R,2R,5S,6R,7S,10R,11S,14R,15R,16S)-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11,15-trimethyl-5-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 | - | 0.7664 | 76.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| 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 | - | 0.6221 | 62.21% |
| 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 | - | 0.8905 | 89.05% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5083 | 50.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4760 | 47.60% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6965 | 69.65% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.6909 | 69.09% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | - | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | + | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 96.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.66% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.44% | 96.47% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.32% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.33% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.59% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.51% | 98.33% |
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 | 15694393 |
| LOTUS | LTS0121774 |
| wikiData | Q75063866 |