Pulcherrin L
| Internal ID | b4c6131e-739c-4678-9c0c-6278c7d5799c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4R,4aS,5R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl benzoate |
| SMILES (Canonical) | CC1C2CC(C3(C(CCCC3(C2CC4=C1C=CO4)C)(C)COC(=O)C5=CC=CC=C5)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@]3([C@@](CCC[C@@]3([C@H]2CC4=C1C=CO4)C)(C)COC(=O)C5=CC=CC=C5)O)O |
| InChI | InChI=1S/C27H34O5/c1-17-19-10-13-31-22(19)15-21-20(17)14-23(28)27(30)25(2,11-7-12-26(21,27)3)16-32-24(29)18-8-5-4-6-9-18/h4-6,8-10,13,17,20-21,23,28,30H,7,11-12,14-16H2,1-3H3/t17-,20-,21-,23+,25+,26+,27+/m0/s1 |
| InChI Key | JHLIGJWHMBDYBJ-TZTMANEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.6188 | 61.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | - | 0.4442 | 44.42% |
| P-glycoprotein substrate | - | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.6875 | 68.75% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.6316 | 63.16% |
| CYP2C9 inhibition | - | 0.7647 | 76.47% |
| CYP2C19 inhibition | - | 0.7791 | 77.91% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.5744 | 57.44% |
| CYP2C8 inhibition | + | 0.7882 | 78.82% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6325 | 63.25% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.6577 | 65.77% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.8240 | 82.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7459 | 74.59% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9049 | 90.49% |
| Acute Oral Toxicity (c) | III | 0.3298 | 32.98% |
| Estrogen receptor binding | + | 0.8691 | 86.91% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | + | 0.7411 | 74.11% |
| PPAR gamma | + | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.85% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.17% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 84.70% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.32% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.56% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.55% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
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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