(11-Formyl-9,13-dihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl) acetate
| Internal ID | 562a009b-df6d-4b40-9515-215a29420da8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (11-formyl-9,13-dihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O8/c1-13(2)16-6-7-25(4)8-9-26(5)21(20(16)25)17(30)10-15(11-28)19-23(26)35-24-27(19,32)22(31)18(12-33-24)34-14(3)29/h10-11,13,17-19,21,23-24,30,32H,6-9,12H2,1-5H3 |
| InChI Key | XEYRAYPCKBTMBS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Neuro_000160 |
![2D Structure of (11-Formyl-9,13-dihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1db8bb20-81a4-11ee-938a-4b3bece3e161.jpg "2D Structure of (11-Formyl-9,13-dihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | - | 0.7188 | 71.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8879 | 88.79% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.7988 | 79.88% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5222 | 52.22% |
| P-glycoprotein inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein substrate | + | 0.6042 | 60.42% |
| CYP3A4 substrate | + | 0.7073 | 70.73% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.8165 | 81.65% |
| CYP2C19 inhibition | - | 0.9260 | 92.60% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.7272 | 72.72% |
| CYP2C8 inhibition | + | 0.5367 | 53.67% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4402 | 44.02% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | + | 0.5257 | 52.57% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5328 | 53.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6117 | 61.17% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5388 | 53.88% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4712 | 47.12% |
| Acute Oral Toxicity (c) | III | 0.5272 | 52.72% |
| Estrogen receptor binding | + | 0.6835 | 68.35% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | + | 0.6140 | 61.40% |
| PPAR gamma | + | 0.5461 | 54.61% |
| Honey bee toxicity | - | 0.6410 | 64.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 99.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.59% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.32% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.95% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.25% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.50% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.53% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.33% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.41% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.12% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.47% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.45% | 85.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.05% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3642672 |
| LOTUS | LTS0131740 |
| wikiData | Q104200917 |