2-[3-[3,5-bis(hydroxymethyl)-2-methyl-2H-furan-5-yl]propyl]-8-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethylnona-3,5-dienoic acid
| Internal ID | 4a35bf04-141d-45bc-8970-f8da0d0aa4a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[3-[3,5-bis(hydroxymethyl)-2-methyl-2H-furan-5-yl]propyl]-8-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethylnona-3,5-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O8/c1-16(11-18(3)25-19(4)24(31)20(5)27(34)35-25)10-17(2)12-22(26(32)33)8-7-9-28(15-30)13-23(14-29)21(6)36-28/h10,12-13,18,21-22,29-31H,7-9,11,14-15H2,1-6H3,(H,32,33) |
| InChI Key | KBKPUHNZWFPACT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[3-[3,5-bis(hydroxymethyl)-2-methyl-2H-furan-5-yl]propyl]-8-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethylnona-3,5-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e1305160-8660-11ee-8585-a37b3ce87e22.jpg "2D Structure of 2-[3-[3,5-bis(hydroxymethyl)-2-methyl-2H-furan-5-yl]propyl]-8-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethylnona-3,5-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8982 | 89.82% |
| Caco-2 | - | 0.7330 | 73.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8526 | 85.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8146 | 81.46% |
| OATP1B3 inhibitior | + | 0.8855 | 88.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6602 | 66.02% |
| BSEP inhibitior | + | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | + | 0.7296 | 72.96% |
| P-glycoprotein substrate | + | 0.7040 | 70.40% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | + | 0.6529 | 65.29% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.5843 | 58.43% |
| CYP2C9 inhibition | - | 0.8203 | 82.03% |
| CYP2C19 inhibition | - | 0.8049 | 80.49% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.6207 | 62.07% |
| CYP2C8 inhibition | + | 0.4457 | 44.57% |
| CYP inhibitory promiscuity | - | 0.8741 | 87.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5315 | 53.15% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7759 | 77.59% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8453 | 84.53% |
| Acute Oral Toxicity (c) | III | 0.4606 | 46.06% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | + | 0.6918 | 69.18% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.7131 | 71.31% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.10% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.23% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.72% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.45% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.43% | 91.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.95% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.61% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.44% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.42% | 85.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.21% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.03% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.79% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.92% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.75% | 98.03% |
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 | 162958597 |
| LOTUS | LTS0126441 |
| wikiData | Q104170111 |