7,9,13-Trihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-diene-11-carbaldehyde
| Internal ID | 89b85648-b04d-462f-b8dd-c1277e0eb9ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 7,9,13-trihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-diene-11-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-12(2)14-5-6-23(3)7-8-24(4)19(18(14)23)15(27)9-13(10-26)17-21(24)32-22-25(17,30)20(29)16(28)11-31-22/h9-10,12,15-17,19,21-22,27-28,30H,5-8,11H2,1-4H3 |
| InChI Key | XJRSDUXTNZEZSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,9,13-Trihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-diene-11-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/06ab3050-858b-11ee-b4a2-65f2e7157363.jpg "2D Structure of 7,9,13-Trihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-diene-11-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9491 | 94.91% |
| Caco-2 | - | 0.6293 | 62.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.9854 | 98.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6191 | 61.91% |
| P-glycoprotein inhibitior | - | 0.6672 | 66.72% |
| P-glycoprotein substrate | + | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | - | 0.8666 | 86.66% |
| CYP2C19 inhibition | - | 0.9440 | 94.40% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8794 | 87.94% |
| CYP2C8 inhibition | - | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.5160 | 51.60% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | + | 0.5889 | 58.89% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5302 | 53.02% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8631 | 86.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.6801 | 68.01% |
| Estrogen receptor binding | + | 0.6909 | 69.09% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.5496 | 54.96% |
| Honey bee toxicity | - | 0.7178 | 71.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 98.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.82% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.60% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.41% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.49% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.96% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.22% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.06% | 91.07% |
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 | 163053425 |
| LOTUS | LTS0140842 |
| wikiData | Q104201050 |