Pyrrospirone J
| Internal ID | 8e835e67-7ed1-46c9-9e19-6d8eaf1c43fd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3S,4R,5S,7R,9R,10R,11R,13R,14R,15R,17R,20R,29S)-20-hydroxy-5,7,9,11,14-pentamethyl-2,12,28-trioxa-19-azaoctacyclo[20.2.2.13,10.114,17.117,20.04,9.011,13.015,29]nonacosa-1(25),22(26),23-triene-16,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO6/c1-14-10-15(2)19-21-18-20-23(32)30(37-27(20,4)24-28(5,36-24)22(18)26(19,3)11-14)13-29(34,31-25(30)33)12-16-6-8-17(35-21)9-7-16/h6-9,14-15,18-22,24,34H,10-13H2,1-5H3,(H,31,33)/t14-,15+,18+,19+,20+,21+,22-,24+,26-,27-,28-,29-,30-/m1/s1 |
| InChI Key | JPDSHMGNMVVJML-LUDGVEMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37NO6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (3S,4R,5S,7R,9R,10R,11R,13R,14R,15R,17R,20R,29S)-20-hydroxy-5,7,9,11,14-pentamethyl-2,12,28-trioxa-19-azaoctacyclo[20.2.2.13,10.114,17.117,20.04,9.011,13.015,29]nonacosa-1(25),22(26),23-triene-16,18-dione |
| (3S,4R,5S,7R,9R,10R,11R,13R,14R,15R,17R,20R,29S)-20-hydroxy-5,7,9,11,14-pentamethyl-2,12,28-trioxa-19-azaoctacyclo(20.2.2.13,10.114,17.117,20.04,9.011,13.015,29)nonacosa-1(25),22(26),23-triene-16,18-dione |
| RefChem:177966 |
| CHEBI:208046 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.6591 | 65.91% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4903 | 49.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8800 | 88.00% |
| P-glycoprotein inhibitior | + | 0.6736 | 67.36% |
| P-glycoprotein substrate | + | 0.5908 | 59.08% |
| CYP3A4 substrate | + | 0.6839 | 68.39% |
| CYP2C9 substrate | - | 0.6103 | 61.03% |
| CYP2D6 substrate | - | 0.8089 | 80.89% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8378 | 83.78% |
| CYP2C8 inhibition | + | 0.4521 | 45.21% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5164 | 51.64% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.5417 | 54.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4337 | 43.37% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6292 | 62.92% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.4512 | 45.12% |
| Estrogen receptor binding | + | 0.6839 | 68.39% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.5842 | 58.42% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.7818 | 78.18% |
| PPAR gamma | + | 0.6577 | 65.77% |
| Honey bee toxicity | - | 0.7166 | 71.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3898 | 38.98% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.06% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.96% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.56% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.10% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.78% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682929 |
| LOTUS | LTS0189104 |
| wikiData | Q105132677 |