Pulcherrin M
| Internal ID | 1f9c6922-9958-4ab2-b13b-09193d35b0df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4S,4aS,5R,6aS,7R,11aS,11bR)-5-benzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid |
| SMILES (Canonical) | CC1C2CC(C3(C(C2CC4=C1C=CO4)(CCCC3(C)C(=O)O)C)O)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)C(=O)O)C)O)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C27H32O6/c1-16-18-10-13-32-21(18)15-20-19(16)14-22(33-23(28)17-8-5-4-6-9-17)27(31)25(20,2)11-7-12-26(27,3)24(29)30/h4-6,8-10,13,16,19-20,22,31H,7,11-12,14-15H2,1-3H3,(H,29,30)/t16-,19-,20-,22+,25+,26+,27-/m0/s1 |
| InChI Key | CUJCPWPCTMMLKM-VZQLVDNXSA-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 | 5.20 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| 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 | - | 0.5215 | 52.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7626 | 76.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.8248 | 82.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.6575 | 65.75% |
| P-glycoprotein inhibitior | + | 0.5719 | 57.19% |
| P-glycoprotein substrate | - | 0.5981 | 59.81% |
| CYP3A4 substrate | + | 0.6870 | 68.70% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| 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 | + | 0.7669 | 76.69% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | - | 0.6458 | 64.58% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8554 | 85.54% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9173 | 91.73% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.3399 | 33.99% |
| Estrogen receptor binding | + | 0.7132 | 71.32% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | + | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | + | 0.7076 | 70.76% |
| PPAR gamma | + | 0.5177 | 51.77% |
| Honey bee toxicity | - | 0.8362 | 83.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.98% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.64% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.93% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.54% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.80% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.68% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 82.30% | 89.76% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.83% | 89.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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