Methyl 12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate
| Internal ID | 7398a1c4-206e-4b2e-885b-47e017001543 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | methyl 12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate |
| SMILES (Canonical) | CC1C2(C3(C4(C(CC5(C3(C(O1)OC5=O)O)C)C(=C)C6=CC(=O)OC(C6=CC4O2)(C)C)C)C(=O)OC)O |
| SMILES (Isomeric) | CC1C2(C3(C4(C(CC5(C3(C(O1)OC5=O)O)C)C(=C)C6=CC(=O)OC(C6=CC4O2)(C)C)C)C(=O)OC)O |
| InChI | InChI=1S/C26H30O10/c1-11-13-8-17(27)36-21(3,4)14(13)9-16-23(6)15(11)10-22(5)18(28)34-20-25(22,30)24(23,19(29)32-7)26(31,35-16)12(2)33-20/h8-9,12,15-16,20,30-31H,1,10H2,2-7H3 |
| InChI Key | DNXKJVUHCLCPTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O10 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/51772680-8549-11ee-a685-15e9a5dc9491.jpg "2D Structure of Methyl 12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.6467 | 64.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4800 | 48.00% |
| P-glycoprotein inhibitior | + | 0.6620 | 66.20% |
| P-glycoprotein substrate | + | 0.5957 | 59.57% |
| CYP3A4 substrate | + | 0.7187 | 71.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.5144 | 51.44% |
| CYP2C9 inhibition | - | 0.7590 | 75.90% |
| CYP2C19 inhibition | - | 0.7963 | 79.63% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8279 | 82.79% |
| CYP2C8 inhibition | + | 0.4588 | 45.88% |
| CYP inhibitory promiscuity | - | 0.7348 | 73.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4419 | 44.19% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8754 | 87.54% |
| Skin irritation | - | 0.6494 | 64.94% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6317 | 63.17% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4344 | 43.44% |
| Estrogen receptor binding | + | 0.7153 | 71.53% |
| Androgen receptor binding | + | 0.7706 | 77.06% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.6360 | 63.60% |
| Aromatase binding | + | 0.7453 | 74.53% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.7195 | 71.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.50% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.40% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.01% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.06% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.59% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.93% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.92% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.83% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.58% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.22% | 94.33% |
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 | 78131412 |
| LOTUS | LTS0178075 |
| wikiData | Q105104160 |