2-[4-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
| Internal ID | 2a7dc27a-ae2e-4ffd-98b0-a747697a103c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[4-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO6/c1-18(10-6-12-20(3)16-22(27)25(31)32-4)8-5-9-19(2)11-7-13-21-14-15-26(24(21)30)17-23(28)29/h5,8-9,12,14,18,22,27H,6-7,10-11,13,15-17H2,1-4H3,(H,28,29)/b8-5+,19-9+,20-12-/t18-,22?/m1/s1 |
| InChI Key | QPDZPWIKRHCGIW-SNZVDEBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO6 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-[4-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6c2bd8a0-7fed-11ee-9b8d-1b74915c7272.jpg "2D Structure of 2-[4-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5129 | 51.29% |
| Caco-2 | - | 0.6612 | 66.12% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6710 | 67.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | + | 0.7691 | 76.91% |
| P-glycoprotein substrate | + | 0.5712 | 57.12% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.8750 | 87.50% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8435 | 84.35% |
| CYP2C8 inhibition | - | 0.6359 | 63.59% |
| CYP inhibitory promiscuity | - | 0.9695 | 96.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4975 | 49.75% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.7606 | 76.06% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3596 | 35.96% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8842 | 88.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6610 | 66.10% |
| Acute Oral Toxicity (c) | III | 0.6065 | 60.65% |
| Estrogen receptor binding | + | 0.5587 | 55.87% |
| Androgen receptor binding | + | 0.5270 | 52.70% |
| Thyroid receptor binding | + | 0.5442 | 54.42% |
| Glucocorticoid receptor binding | + | 0.5669 | 56.69% |
| Aromatase binding | - | 0.5256 | 52.56% |
| PPAR gamma | + | 0.5508 | 55.08% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6487 | 64.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.93% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.41% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.71% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.77% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.89% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.02% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.08% | 94.00% |
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 | 15512671 |
| LOTUS | LTS0272759 |
| wikiData | Q105225329 |