Homofukinolide
| Internal ID | 6a3de711-fb72-41e8-a952-c379a4cd406c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C(=CC)C)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)/C(=C\C)/C)C)C |
| InChI | InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18-,19+,20+,24+,25+/m0/s1 |
| InChI Key | SRBBDMVRDLLMJD-TUWXXBSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 41059-96-5 |
| CHEBI:192922 |
| DTXSID701099342 |
| [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| 2-Butenoic acid, 2-methyl-, 1,1'-[(1'R,2'R,3'aR,4'S,7'S,7'aR)-decahydro-3'a,4'-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2'-[2H]indene]-1',7'-diyl] ester, (2Z,2'Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5844 | 58.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7269 | 72.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.8886 | 88.86% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6896 | 68.96% |
| P-glycoprotein inhibitior | + | 0.8157 | 81.57% |
| P-glycoprotein substrate | - | 0.7711 | 77.11% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.7597 | 75.97% |
| CYP2C9 inhibition | - | 0.8487 | 84.87% |
| CYP2C19 inhibition | - | 0.8393 | 83.93% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | + | 0.5299 | 52.99% |
| CYP2C8 inhibition | - | 0.6843 | 68.43% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8850 | 88.50% |
| Skin irritation | + | 0.5096 | 50.96% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | + | 0.5822 | 58.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7153 | 71.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7223 | 72.23% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8877 | 88.77% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.7830 | 78.30% |
| Androgen receptor binding | + | 0.6167 | 61.67% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.6973 | 69.73% |
| Aromatase binding | + | 0.6728 | 67.28% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.6153 | 61.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 93.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.17% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.83% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.80% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
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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| PubChem | 101297666 |
| NPASS | NPC213650 |
| LOTUS | LTS0040683 |
| wikiData | Q105258847 |