Fijianolide G
| Internal ID | 8e7e50df-a426-46b7-b38e-83e3cea31c77 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O9/c1-17-12-18(2)14-23(32)27-25(38-27)15-24(22(31)11-10-21-16-30(3)28(39-30)29(34)36-21)37-26(33)9-5-7-19-6-4-8-20(13-17)35-19/h4-6,9-11,17,19-25,27-29,31-32,34H,2,7-8,12-16H2,1,3H3/b9-5-,11-10+/t17-,19-,20-,21+,22-,23-,24-,25-,27-,28-,29-,30+/m0/s1 |
| InChI Key | VAHAZXVEPVXWMH-GFPBPSGDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O9 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL244368 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9110 | 91.10% |
| Caco-2 | - | 0.8518 | 85.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6246 | 62.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8089 | 80.89% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein inhibitior | + | 0.5834 | 58.34% |
| P-glycoprotein substrate | + | 0.7205 | 72.05% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7550 | 75.50% |
| CYP2C9 inhibition | - | 0.8811 | 88.11% |
| CYP2C19 inhibition | - | 0.8448 | 84.48% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.8889 | 88.89% |
| CYP2C8 inhibition | + | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | - | 0.6428 | 64.28% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5124 | 51.24% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6995 | 69.95% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4225 | 42.25% |
| Estrogen receptor binding | + | 0.6515 | 65.15% |
| Androgen receptor binding | + | 0.6260 | 62.60% |
| Thyroid receptor binding | - | 0.5592 | 55.92% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.6077 | 60.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9037 | 90.37% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.81% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.58% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.42% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.14% | 98.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.99% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 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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| There are no matching plants. |
| PubChem | 16757059 |
| LOTUS | LTS0261178 |
| wikiData | Q105282708 |