Pulcherrin K
| Internal ID | 7514349f-a63d-47c1-9ed1-139ddb43847e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4S,4aS,5R,6R,6aS,7R,11aS,11bR)-4-formyl-4a,6-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C5=CC=CC=C5)O)(C)C=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCC[C@]([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C=O)C |
| InChI | InChI=1S/C27H32O6/c1-16-18-10-13-32-20(18)14-19-21(16)22(29)23(33-24(30)17-8-5-4-6-9-17)27(31)25(2,15-28)11-7-12-26(19,27)3/h4-6,8-10,13,15-16,19,21-23,29,31H,7,11-12,14H2,1-3H3/t16-,19-,21-,22+,23+,25+,26+,27+/m0/s1 |
| InChI Key | DZSFRWIUFDNHQI-GYNZCFAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9309 | 93.09% |
| Caco-2 | - | 0.5423 | 54.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7626 | 76.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.8248 | 82.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.6891 | 68.91% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.7076 | 70.76% |
| CYP2C9 inhibition | - | 0.7821 | 78.21% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | + | 0.5851 | 58.51% |
| CYP2C8 inhibition | + | 0.7775 | 77.75% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9527 | 95.27% |
| Skin irritation | - | 0.6458 | 64.58% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8004 | 80.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5447 | 54.47% |
| skin sensitisation | - | 0.9173 | 91.73% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6910 | 69.10% |
| Acute Oral Toxicity (c) | III | 0.3399 | 33.99% |
| Estrogen receptor binding | + | 0.7126 | 71.26% |
| Androgen receptor binding | + | 0.7245 | 72.45% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.7246 | 72.46% |
| Aromatase binding | + | 0.6715 | 67.15% |
| PPAR gamma | - | 0.5090 | 50.90% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.92% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.22% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.98% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.49% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.04% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.81% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.82% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.91% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.10% | 97.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.44% | 92.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.41% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.72% | 89.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 80.19% | 88.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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