Frajunolide G
| Internal ID | 68eb4289-ef1a-47a7-8349-309f3685e89d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2-[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3/b9-8-/t17-,20-,21-,24-,25+,26-,27-,29-,30-,31-/m0/s1 |
| InChI Key | CFWWBCJAJBSZLG-IYFUYUDPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H41ClO12 |
| Molecular Weight | 641.10 g/mol |
| Exact Mass | 640.2286544 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL451065 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7755 | 77.55% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8017 | 80.17% |
| OATP1B3 inhibitior | + | 0.8636 | 86.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | + | 0.8185 | 81.85% |
| P-glycoprotein substrate | + | 0.6373 | 63.73% |
| CYP3A4 substrate | + | 0.7147 | 71.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8646 | 86.46% |
| CYP2C9 inhibition | - | 0.7505 | 75.05% |
| CYP2C19 inhibition | - | 0.7875 | 78.75% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.7349 | 73.49% |
| CYP2C8 inhibition | + | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8082 | 80.82% |
| Carcinogenicity (trinary) | Danger | 0.4415 | 44.15% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.6338 | 63.38% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3728 | 37.28% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8374 | 83.74% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | + | 0.7541 | 75.41% |
| Androgen receptor binding | + | 0.6930 | 69.30% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.8146 | 81.46% |
| Aromatase binding | + | 0.6876 | 68.76% |
| PPAR gamma | + | 0.7122 | 71.22% |
| Honey bee toxicity | - | 0.6140 | 61.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.20% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.83% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.57% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.35% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.86% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.93% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.57% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.68% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44587221 |
| LOTUS | LTS0161207 |
| wikiData | Q104957138 |