Pulcharrin G
| Internal ID | f4eebf84-d19a-4684-93ce-61bfc2cf35b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] benzoate |
| SMILES (Canonical) | CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2OC(=O)C5=CC=CC=C5)O)O)(C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)O)O)(C)C)C |
| InChI | InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(32-24(29)17-9-6-5-7-10-17)23(28)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1 |
| InChI Key | FWMYDXJJKFZPHW-WVTZLOSNSA-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 | 5.00 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (8beta,10beta,14alpha)-7beta-(Benzoyloxy)-12,16-epoxycassa-12,15-diene-5alpha,6beta-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | - | 0.5302 | 53.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8034 | 80.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7907 | 79.07% |
| OATP1B3 inhibitior | + | 0.8480 | 84.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6863 | 68.63% |
| P-glycoprotein inhibitior | - | 0.4460 | 44.60% |
| P-glycoprotein substrate | - | 0.6610 | 66.10% |
| CYP3A4 substrate | + | 0.6974 | 69.74% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.6845 | 68.45% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.6045 | 60.45% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | + | 0.6305 | 63.05% |
| CYP2C8 inhibition | + | 0.6615 | 66.15% |
| CYP inhibitory promiscuity | - | 0.9104 | 91.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.6628 | 66.28% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8568 | 85.68% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5447 | 54.47% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8823 | 88.23% |
| Acute Oral Toxicity (c) | III | 0.4233 | 42.33% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.7165 | 71.65% |
| Thyroid receptor binding | + | 0.6364 | 63.64% |
| Glucocorticoid receptor binding | + | 0.7623 | 76.23% |
| Aromatase binding | + | 0.7549 | 75.49% |
| PPAR gamma | + | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.40% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.16% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.12% | 92.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.65% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.51% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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