Gonytolide F
| Internal ID | 6ee3856a-095e-4005-9967-18953b236fbd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | (4S)-4-hydroxy-4-[(2R)-5-hydroxy-8-[(2R)-5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-8-yl]-2-methoxycarbonyl-7-methyl-4-oxo-3H-chromen-2-yl]butanoic acid |
| SMILES (Canonical) | CC1=CC(=C2C(=O)CC(OC2=C1C3=C4C(=C(C=C3C)O)C(=O)CC(O4)(C(CCC(=O)O)O)C(=O)OC)(C5CCC(=O)O5)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=O)C[C@@](OC2=C1C3=C4C(=C(C=C3C)O)C(=O)C[C@@](O4)([C@H](CCC(=O)O)O)C(=O)OC)([C@@H]5CCC(=O)O5)C(=O)OC)O |
| InChI | InChI=1S/C32H32O15/c1-13-9-15(33)25-17(35)11-31(29(41)43-3,19(37)5-7-21(38)39)46-27(25)23(13)24-14(2)10-16(34)26-18(36)12-32(30(42)44-4,47-28(24)26)20-6-8-22(40)45-20/h9-10,19-20,33-34,37H,5-8,11-12H2,1-4H3,(H,38,39)/t19-,20-,31+,32+/m0/s1 |
| InChI Key | IOACXKKIEGAROO-PYTHCZBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H32O15 |
| Molecular Weight | 656.60 g/mol |
| Exact Mass | 656.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9149 | 91.49% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8619 | 86.19% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | - | 0.2319 | 23.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8494 | 84.94% |
| P-glycoprotein inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein substrate | - | 0.5352 | 53.52% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | + | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.7766 | 77.66% |
| CYP2C9 inhibition | - | 0.8074 | 80.74% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8532 | 85.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4489 | 44.89% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | - | 0.5227 | 52.27% |
| skin sensitisation | - | 0.9169 | 91.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8195 | 81.95% |
| Acute Oral Toxicity (c) | II | 0.4805 | 48.05% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | + | 0.7430 | 74.30% |
| Thyroid receptor binding | + | 0.5740 | 57.40% |
| Glucocorticoid receptor binding | + | 0.8352 | 83.52% |
| Aromatase binding | + | 0.7334 | 73.34% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 99.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.98% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.53% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.58% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.30% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.23% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.14% | 93.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.54% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.97% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.12% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.54% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.27% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
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 | 60170334 |
| LOTUS | LTS0202450 |
| wikiData | Q105116551 |