3-[(1R,3Z,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
| Internal ID | 577cd50a-bf87-497a-9724-249f9f6c1a6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(1R,3Z,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCC(C2=CC(=O)OC2)O)CO)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/C[C@H](C2=CC(=O)OC2)O)/CO)/C |
| InChI | InChI=1S/C25H38O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23(27)21-15-24(28)29-17-21/h7,11,15,23,26-27H,5-6,8-10,12-14,16-17H2,1-4H3/b18-7+,20-11-/t23-/m1/s1 |
| InChI Key | APZLDGIERUEODP-JTASSXHHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,3Z,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/dbebb0a0-8582-11ee-a830-d9a2530fcab0.jpg "2D Structure of 3-[(1R,3Z,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.5193 | 51.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.7997 | 79.97% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.5166 | 51.66% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.7638 | 76.38% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | - | 0.6109 | 61.09% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8685 | 86.85% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5170 | 51.70% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.5073 | 50.73% |
| Estrogen receptor binding | - | 0.5586 | 55.86% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.6341 | 63.41% |
| Aromatase binding | - | 0.4933 | 49.33% |
| PPAR gamma | + | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.7656 | 76.56% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.30% | 85.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.11% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.06% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.28% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.82% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.88% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.55% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.27% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.78% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.38% | 88.56% |
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 | 13690443 |
| LOTUS | LTS0234247 |
| wikiData | Q104916652 |