Phanginin J
| Internal ID | 48fb1856-458b-454d-8943-dc27f908cf41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (4R,4aR,6aS,7R,11aS,11bS)-4,11b-diformyl-7-methyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | CC1C2CCC3C(C2CC4=C1C=CO4)(CCCC3(C=O)C(=O)OC)C=O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@@]3(C=O)C(=O)OC)C=O |
| InChI | InChI=1S/C21H26O5/c1-13-14-4-5-18-20(11-22,16(14)10-17-15(13)6-9-26-17)7-3-8-21(18,12-23)19(24)25-2/h6,9,11-14,16,18H,3-5,7-8,10H2,1-2H3/t13-,14+,16+,18-,20+,21+/m1/s1 |
| InChI Key | LJLAEZBPAANDEF-UJYBSYEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 73.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6108 | 61.08% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7295 | 72.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.6483 | 64.83% |
| P-glycoprotein substrate | - | 0.6592 | 65.92% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.7066 | 70.66% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.7221 | 72.21% |
| CYP2C8 inhibition | + | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | - | 0.7684 | 76.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.8326 | 83.26% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7826 | 78.26% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7964 | 79.64% |
| Acute Oral Toxicity (c) | III | 0.5193 | 51.93% |
| Estrogen receptor binding | + | 0.9297 | 92.97% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.5274 | 52.74% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.5377 | 53.77% |
| PPAR gamma | - | 0.5503 | 55.03% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 95.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.43% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.53% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.10% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.60% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.11% | 85.14% |
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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| There are no matching plants. |
| PubChem | 24854209 |
| NPASS | NPC194778 |
| LOTUS | LTS0275911 |
| wikiData | Q105152641 |