Pyrrospirone A
| Internal ID | 3991128f-4a06-4907-afeb-27fa729a3625 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C5C(C=C(C4C2(C1)C)C)C(CC6(C5=O)CC(CC7=CC=C(O3)C=C7)(NC6=O)O)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@@H]5[C@H](C=C([C@H]4[C@@]2(C1)C)C)[C@@H](C[C@@]6(C5=O)C[C@](CC7=CC=C(O3)C=C7)(NC6=O)O)O)C |
| InChI | InChI=1S/C31H39NO5/c1-15-9-16(2)25-26-23-22-20(10-17(3)24(23)29(25,4)11-15)21(33)13-30(27(22)34)14-31(36,32-28(30)35)12-18-5-7-19(37-26)8-6-18/h5-8,10,15-16,20-26,33,36H,9,11-14H2,1-4H3,(H,32,35)/t15-,16+,20-,21-,22+,23-,24-,25+,26+,29+,30+,31-/m1/s1 |
| InChI Key | HECJLRHOFZNKOS-JAYQBPHDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H39NO5 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL507377 |
| (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.6620 | 66.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5920 | 59.20% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8298 | 82.98% |
| P-glycoprotein inhibitior | + | 0.6419 | 64.19% |
| P-glycoprotein substrate | + | 0.7034 | 70.34% |
| CYP3A4 substrate | + | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.7284 | 72.84% |
| CYP2C19 inhibition | - | 0.7718 | 77.18% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.4638 | 46.38% |
| CYP inhibitory promiscuity | - | 0.6934 | 69.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4222 | 42.22% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.5680 | 56.80% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5487 | 54.87% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6897 | 68.97% |
| Acute Oral Toxicity (c) | III | 0.3927 | 39.27% |
| Estrogen receptor binding | + | 0.7508 | 75.08% |
| Androgen receptor binding | + | 0.7419 | 74.19% |
| Thyroid receptor binding | + | 0.5144 | 51.44% |
| Glucocorticoid receptor binding | + | 0.7891 | 78.91% |
| Aromatase binding | + | 0.7365 | 73.65% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9020 | 90.20% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.64% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.57% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.59% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.09% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.61% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.48% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.17% | 85.30% |
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 | 25168441 |
| LOTUS | LTS0110518 |
| wikiData | Q105000170 |