Methyl 12,19-dihydroxy-2,7,7,13,18,21-hexamethyl-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 | 5d007bad-c868-4b8a-a063-57a35f01af70 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | methyl 12,19-dihydroxy-2,7,7,13,18,21-hexamethyl-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) | CC1C2CC3(C(=O)OC4C3(C5(C2(C(C=C6C1=CC(=O)OC6(C)C)OC5(C(O4)C)O)C)C(=O)OC)O)C |
| SMILES (Isomeric) | CC1C2CC3(C(=O)OC4C3(C5(C2(C(C=C6C1=CC(=O)OC6(C)C)OC5(C(O4)C)O)C)C(=O)OC)O)C |
| InChI | InChI=1S/C26H32O10/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/h8-9,11-12,15-16,20,30-31H,10H2,1-7H3 |
| InChI Key | HDEUKSXFAHLYFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O10 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 12,19-dihydroxy-2,7,7,13,18,21-hexamethyl-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/2023/11/07943b90-8568-11ee-983f-bfe5f2dff6da.jpg "2D Structure of Methyl 12,19-dihydroxy-2,7,7,13,18,21-hexamethyl-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 | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.6399 | 63.99% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6574 | 65.74% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8556 | 85.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5530 | 55.30% |
| P-glycoprotein inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein substrate | + | 0.5640 | 56.40% |
| CYP3A4 substrate | + | 0.7154 | 71.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.6673 | 66.73% |
| CYP2C9 inhibition | - | 0.7592 | 75.92% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.7130 | 71.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4817 | 48.17% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8577 | 85.77% |
| Skin irritation | - | 0.6499 | 64.99% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6381 | 63.81% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7796 | 77.96% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.4078 | 40.78% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.7627 | 76.27% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.7561 | 75.61% |
| PPAR gamma | + | 0.6759 | 67.59% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 98.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.01% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.77% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.62% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.37% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.04% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.90% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.34% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 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 | 74322065 |
| LOTUS | LTS0221304 |
| wikiData | Q104167725 |