Penicipyrroether A
| Internal ID | b2f759a0-3826-4017-a874-9e496306dd89 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,2R,3S,5R,7S,8S,11S,12S,14R,18R,25S,26R)-14,18-dihydroxy-3,5,7,9,11,12-hexamethyl-13,24-dioxa-17-azaheptacyclo[12.10.2.220,23.115,18.02,7.08,25.011,26]nonacosa-9,15(29),20,22,27-pentaen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H41NO5/c1-16-11-17(2)25-26-23-24(30(25,6)12-16)18(3)13-29(5)19(4)38-32(36,27(23)29)22-15-31(35,33-28(22)34)14-20-7-9-21(37-26)10-8-20/h7-10,13,15-17,19,23-27,35-36H,11-12,14H2,1-6H3,(H,33,34)/t16-,17+,19+,23-,24-,25+,26+,27-,29-,30+,31-,32+/m1/s1 |
| InChI Key | NNMAETBPGAMTQR-CWVLRPJJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H41NO5 |
| Molecular Weight | 519.70 g/mol |
| Exact Mass | 519.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6713 | 67.13% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4572 | 45.72% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.7149 | 71.49% |
| P-glycoprotein substrate | + | 0.6793 | 67.93% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.8070 | 80.70% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.8231 | 82.31% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6379 | 63.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4772 | 47.72% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.7498 | 74.98% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.5717 | 57.17% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6905 | 69.05% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7195 | 71.95% |
| Acute Oral Toxicity (c) | III | 0.4280 | 42.80% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | + | 0.7736 | 77.36% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.7638 | 76.38% |
| Aromatase binding | + | 0.7623 | 76.23% |
| PPAR gamma | + | 0.6799 | 67.99% |
| Honey bee toxicity | - | 0.7514 | 75.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 | 96.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.55% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.28% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.82% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.96% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.52% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.83% | 95.48% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.58% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.15% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 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 | 146682928 |
| LOTUS | LTS0232756 |
| wikiData | Q105182203 |