2-[(3E,6E,9E,12R,14R)-12-hydroxy-14-[(E,2R)-2-hydroxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
| Internal ID | 68e771ab-ddf9-4103-bc71-d12a7fd5515d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-[(3E,6E,9E,12R,14R)-12-hydroxy-14-[(E,2R)-2-hydroxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-22(13-15-24-10-6-4-7-11-24)14-16-26(31)20-28-21-27(32)17-23(2)9-5-3-8-12-25(18-29(33)34)19-30(35)36-28/h3-4,6-11,13,19,26-28,31-32H,5,12,14-18,20-21H2,1-2H3,(H,33,34)/b8-3+,22-13+,23-9+,25-19+/t26-,27-,28-/m1/s1 |
| InChI Key | FFFWIYTVZAPFFC-ZCMSYYNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(3E,6E,9E,12R,14R)-12-hydroxy-14-[(E,2R)-2-hydroxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/33bd2550-8537-11ee-9a36-2fd387167f25.jpg "2D Structure of 2-[(3E,6E,9E,12R,14R)-12-hydroxy-14-[(E,2R)-2-hydroxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.7583 | 75.83% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7787 | 77.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9727 | 97.27% |
| P-glycoprotein inhibitior | + | 0.7958 | 79.58% |
| P-glycoprotein substrate | + | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | + | 0.8346 | 83.46% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.7852 | 78.52% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | - | 0.6884 | 68.84% |
| CYP2C8 inhibition | - | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.9018 | 90.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8639 | 86.39% |
| Carcinogenicity (trinary) | Non-required | 0.6948 | 69.48% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.6857 | 68.57% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8673 | 86.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5392 | 53.92% |
| skin sensitisation | - | 0.7746 | 77.46% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8315 | 83.15% |
| Acute Oral Toxicity (c) | III | 0.4134 | 41.34% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | + | 0.5646 | 56.46% |
| Thyroid receptor binding | - | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | + | 0.6683 | 66.83% |
| Aromatase binding | - | 0.5423 | 54.23% |
| PPAR gamma | + | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.7935 | 79.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 99.09% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.30% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.36% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.97% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.76% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.90% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.65% | 96.47% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.25% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
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 | 162924966 |
| LOTUS | LTS0008871 |
| wikiData | Q105105006 |