2-[(2R)-5-[(4E,8E,12E)-4,9,13,17-Tetramethyl-4,8,12,16-octadecatetrene-1-ylidene]tetrahydro-2H-pyran-2-yl]propenoic acid
| Internal ID | febc3021-399f-4302-ab27-2c6305a13366 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(2R,5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C1CCC(OC1)C(=C)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C\1/CC[C@@H](OC1)C(=C)C(=O)O)/C)/C)C |
| InChI | InChI=1S/C30H46O3/c1-23(2)12-9-15-26(5)17-10-16-24(3)13-7-8-14-25(4)18-11-19-28-20-21-29(33-22-28)27(6)30(31)32/h12-14,17,19,29H,6-11,15-16,18,20-22H2,1-5H3,(H,31,32)/b24-13+,25-14+,26-17+,28-19-/t29-/m1/s1 |
| InChI Key | HJNULIFEXQNJKQ-WJJPFERQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 8.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 2-((2R,5Z)-5-((4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene)oxan-2-yl)prop-2-enoic acid |
| 2-[(2R,5Z)-5-[(4E,8E,12E)-4,9,13,17-Tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enoic acid |
| RefChem:922971 |
| 2-((2R,5Z)-5-((4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene)oxan-2-yl)prop-2-enoic acid |
| 2-((5Z)-5-((4E,8E,12E)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene)oxan-2-yl)prop-2-enoic acid |
| 2-[(2R)-5-[(4E,8E,12E)-4,9,13,17-Tetramethyl-4,8,12,16-octadecatetrene-1-ylidene]tetrahydro-2H-pyran-2-yl]propenoic acid |
![2D Structure of 2-[(2R)-5-[(4E,8E,12E)-4,9,13,17-Tetramethyl-4,8,12,16-octadecatetrene-1-ylidene]tetrahydro-2H-pyran-2-yl]propenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7351d900-7ede-11ee-87e8-45a24f847c92.jpg "2D Structure of 2-[(2R)-5-[(4E,8E,12E)-4,9,13,17-Tetramethyl-4,8,12,16-octadecatetrene-1-ylidene]tetrahydro-2H-pyran-2-yl]propenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.6095 | 60.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7103 | 71.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.7166 | 71.66% |
| P-glycoprotein substrate | - | 0.8024 | 80.24% |
| CYP3A4 substrate | + | 0.5649 | 56.49% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.6213 | 62.13% |
| CYP2C9 inhibition | - | 0.7137 | 71.37% |
| CYP2C19 inhibition | - | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.7666 | 76.66% |
| CYP inhibitory promiscuity | - | 0.8562 | 85.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9270 | 92.70% |
| Eye irritation | - | 0.8271 | 82.71% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4577 | 45.77% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.5901 | 59.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4639 | 46.39% |
| Acute Oral Toxicity (c) | III | 0.7155 | 71.55% |
| Estrogen receptor binding | + | 0.6668 | 66.68% |
| Androgen receptor binding | - | 0.6871 | 68.71% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.7085 | 70.85% |
| Aromatase binding | - | 0.5422 | 54.22% |
| PPAR gamma | + | 0.5875 | 58.75% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 90.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.92% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.91% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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 | 10095504 |
| LOTUS | LTS0037876 |
| wikiData | Q105029351 |