3,11,15-Trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid
| Internal ID | e8c30aba-a46f-4c91-bdf0-578cbc27e2c4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid |
| SMILES (Canonical) | CC(CC(C)C(C(C)C=CC=CC=CC(CC(=O)O)O)O)C(CC(=O)C1=CC=C(C=C1)NC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CC(CC(C)C(C(C)C=CC=CC=CC(CC(=O)O)O)O)C(CC(=O)C1=CC=C(C=C1)NC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39) |
| InChI Key | FKOZUOZLANCREK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H47NO11 |
| Molecular Weight | 621.70 g/mol |
| Exact Mass | 621.31491132 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 3,11,15-Trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9b3db2c0-86fe-11ee-b35f-5d540c42ee6a.jpg "2D Structure of 3,11,15-Trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8343 | 83.43% |
| Caco-2 | - | 0.8487 | 84.87% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4696 | 46.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein inhibitior | + | 0.6637 | 66.37% |
| P-glycoprotein substrate | - | 0.5088 | 50.88% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.5714 | 57.14% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.9343 | 93.43% |
| CYP2C8 inhibition | + | 0.4446 | 44.46% |
| CYP inhibitory promiscuity | - | 0.9010 | 90.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5974 | 59.74% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7379 | 73.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7448 | 74.48% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.5573 | 55.73% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.5319 | 53.19% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.34% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.85% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.13% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.04% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.64% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.37% | 100.00% |
| CHEMBL209 | P07477 | Trypsin I | 86.26% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.88% | 95.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.07% | 97.06% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.78% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.49% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816144 |
| LOTUS | LTS0151083 |
| wikiData | Q103819083 |