Fiijianolide D
| Internal ID | 10e1ef01-d91b-49de-a937-b1c28b494752 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O8/c1-18-12-19(2)15-24(31)30(34)27-17-26(25(37-27)11-10-23-14-20(3)16-29(33)36-23)38-28(32)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-31,34H,2,7-8,12-15,17H2,1,3H3/b9-5-,11-10+/t18-,21-,22-,23+,24-,25-,26-,27+,30-/m0/s1 |
| InChI Key | CVVBJPYJIWDRMQ-FVRSRKCVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:69131 |
| Fiijianolide D |
| CHEMBL388441 |
| Q27137471 |
| (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8285 | 82.85% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7410 | 74.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.9059 | 90.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein inhibitior | + | 0.6565 | 65.65% |
| P-glycoprotein substrate | + | 0.6154 | 61.54% |
| CYP3A4 substrate | + | 0.6828 | 68.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7187 | 71.87% |
| CYP2C9 inhibition | - | 0.8534 | 85.34% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.9017 | 90.17% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.6127 | 61.27% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7547 | 75.47% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | I | 0.3335 | 33.35% |
| Estrogen receptor binding | + | 0.7031 | 70.31% |
| Androgen receptor binding | + | 0.5997 | 59.97% |
| Thyroid receptor binding | - | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.7057 | 70.57% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 | 96.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.55% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.67% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.14% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.01% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.78% | 94.80% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.67% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.04% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16756958 |
| LOTUS | LTS0063893 |
| wikiData | Q27137471 |