2H-Pyran-2-one, 6-(14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxo-3,7,9,17-nonadecatetraenyl)-5,6-dihydro-
| Internal ID | 0492eae8-4f16-45d7-8356-e7a288df46e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[(3E,7E,9E,17E)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-3,7,9,17-tetraenyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-21(18-23(3)14-15-28-12-9-13-29(33)36-28)10-8-11-22(2)19-25(5)30(34)27(7)31(35)26(6)20-24(4)16-17-32/h8-9,11,13,16,18-19,21,25-28,31-32,35H,10,12,14-15,17,20H2,1-7H3/b11-8+,22-19+,23-18+,24-16+ |
| InChI Key | JUNILAWHCDMYAE-HGJPKUQDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| 19,24-Dihydroxy-8,10,14,16,18,20,22-heptamethyl-17-oxo-2,6,8,12,14,22-tetracosahexaen-5-olide |
| 2H-Pyran-2-one, 6-(14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxo-3,7,9,17-nonadecatetraenyl)-5,6-dihydro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8759 | 87.59% |
| Caco-2 | - | 0.7272 | 72.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8713 | 87.13% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.5352 | 53.52% |
| BSEP inhibitior | + | 0.9453 | 94.53% |
| P-glycoprotein inhibitior | + | 0.8040 | 80.40% |
| P-glycoprotein substrate | + | 0.5434 | 54.34% |
| CYP3A4 substrate | + | 0.6603 | 66.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9032 | 90.32% |
| CYP3A4 inhibition | + | 0.5893 | 58.93% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.7777 | 77.77% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.6607 | 66.07% |
| CYP2C8 inhibition | + | 0.5054 | 50.54% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.7269 | 72.69% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8585 | 85.85% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | III | 0.5499 | 54.99% |
| Estrogen receptor binding | + | 0.7117 | 71.17% |
| Androgen receptor binding | + | 0.6175 | 61.75% |
| Thyroid receptor binding | - | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.6983 | 69.83% |
| Aromatase binding | - | 0.4887 | 48.87% |
| PPAR gamma | + | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.8477 | 84.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9256 | 92.56% |
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 | 95.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.74% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.37% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.96% | 93.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.80% | 91.07% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.59% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
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 | 44145026 |
| LOTUS | LTS0108514 |
| wikiData | Q105135328 |