16-(3,9-Dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
| Internal ID | 06ee2ec0-f25b-4969-832c-59a112e94a26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 16-(3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-15,18-20,24-27,29,31-34,37-39H,16-17H2,1-11H3 |
| InChI Key | ZLCDIUCIPCGUAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O8 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9059 | 90.59% |
| Caco-2 | - | 0.7856 | 78.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6132 | 61.32% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8827 | 88.27% |
| P-glycoprotein inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein substrate | + | 0.6759 | 67.59% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.7633 | 76.33% |
| CYP2C19 inhibition | - | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.8702 | 87.02% |
| CYP2C8 inhibition | + | 0.6333 | 63.33% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8486 | 84.86% |
| Carcinogenicity (trinary) | Non-required | 0.6156 | 61.56% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4833 | 48.33% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7610 | 76.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7047 | 70.47% |
| Acute Oral Toxicity (c) | III | 0.4456 | 44.56% |
| Estrogen receptor binding | + | 0.7641 | 76.41% |
| Androgen receptor binding | + | 0.5505 | 55.05% |
| Thyroid receptor binding | + | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | + | 0.5720 | 57.20% |
| PPAR gamma | + | 0.6323 | 63.23% |
| Honey bee toxicity | - | 0.6115 | 61.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8989 | 89.89% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.85% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.49% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.55% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.28% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.99% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.91% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.97% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
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 | 163046397 |
| LOTUS | LTS0165173 |
| wikiData | Q104202510 |