Pulcherrin J
| Internal ID | 171ee92f-1c4a-4e00-8a6f-216bb656d6e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)C)O)OC(=O)C=CC5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)/C=C/C5=CC=CC=C5 |
| InChI | InChI=1S/C29H36O4/c1-19-21-13-16-32-24(21)18-23-22(19)17-25(29(31)27(2,3)14-8-15-28(23,29)4)33-26(30)12-11-20-9-6-5-7-10-20/h5-7,9-13,16,19,22-23,25,31H,8,14-15,17-18H2,1-4H3/b12-11+/t19-,22-,23-,25+,28+,29+/m0/s1 |
| InChI Key | ZFCIOXYSWHSPQY-QOTQMZJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O4 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7788 | 77.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | - | 0.2475 | 24.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5571 | 55.71% |
| BSEP inhibitior | + | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | + | 0.7111 | 71.11% |
| P-glycoprotein substrate | - | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | + | 0.5563 | 55.63% |
| CYP2C9 inhibition | - | 0.6935 | 69.35% |
| CYP2C19 inhibition | + | 0.5297 | 52.97% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | + | 0.6101 | 61.01% |
| CYP2C8 inhibition | + | 0.7255 | 72.55% |
| CYP inhibitory promiscuity | - | 0.7596 | 75.96% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.6288 | 62.88% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9296 | 92.96% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5243 | 52.43% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9157 | 91.57% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | + | 0.6554 | 65.54% |
| Glucocorticoid receptor binding | + | 0.8139 | 81.39% |
| Aromatase binding | + | 0.7010 | 70.10% |
| PPAR gamma | + | 0.6424 | 64.24% |
| Honey bee toxicity | - | 0.7790 | 77.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.55% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.38% | 89.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.98% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.10% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
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compound!
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