Pamamycin-607
| Internal ID | 27105057-f170-4526-a104-06e6687a503e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H61NO7/c1-9-11-25(36(7)8)19-27-13-15-29(39-27)21(3)33-22(4)30-17-18-32(42-30)24(6)34(37)41-26(12-10-2)20-28-14-16-31(40-28)23(5)35(38)43-33/h21-33H,9-20H2,1-8H3 |
| InChI Key | AHOIPAFUOXGGQB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C35H61NO7 |
| Molecular Weight | 607.90 g/mol |
| Exact Mass | 607.44480328 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-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 | - | 0.7558 | 75.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7573 | 75.73% |
| P-glycoprotein inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein substrate | + | 0.7402 | 74.02% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| 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 | - | 0.6831 | 68.31% |
| 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 | - | 0.8902 | 89.02% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5683 | 56.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4377 | 43.77% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6436 | 64.36% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.5676 | 56.76% |
| Thyroid receptor binding | - | 0.6424 | 64.24% |
| Glucocorticoid receptor binding | + | 0.5944 | 59.44% |
| Aromatase binding | + | 0.5755 | 57.55% |
| PPAR gamma | + | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| 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 | 96.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.79% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 89.06% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.06% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.15% | 98.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.13% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.00% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.19% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.78% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.44% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.45% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 82.38% | 98.77% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.12% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.71% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.01% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13922364 |
| LOTUS | LTS0042254 |
| wikiData | Q77279436 |