Methyl 12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxospiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-2,2'-oxirane]-20-carboxylate
| Internal ID | e8e81103-b0f2-4855-a730-8e239bc72981 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | methyl 12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxospiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-2,2'-oxirane]-20-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O10/c1-11-26(30)25(20(29)31-6)17-18(33-11)34-19(28)22(17,4)9-14-23(25,5)15(35-26)7-12-13(24(14)10-32-24)8-16(27)36-21(12,2)3/h7-8,11,14-15,17-18,30H,9-10H2,1-6H3 |
| InChI Key | DVNMUVHPUGDIPW-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) | 130.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| AKOS040739285 |
![2D Structure of Methyl 12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxospiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-2,2'-oxirane]-20-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6003dd80-8533-11ee-90e0-3341f1cf0f58.jpg "2D Structure of Methyl 12-hydroxy-7,7,13,18,21-pentamethyl-5,17-dioxospiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-2,2'-oxirane]-20-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.6088 | 60.88% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6802 | 68.02% |
| P-glycoprotein inhibitior | + | 0.6568 | 65.68% |
| P-glycoprotein substrate | + | 0.6229 | 62.29% |
| CYP3A4 substrate | + | 0.7179 | 71.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.5866 | 58.66% |
| CYP2C9 inhibition | - | 0.7749 | 77.49% |
| CYP2C19 inhibition | - | 0.8387 | 83.87% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.7958 | 79.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8783 | 87.83% |
| Skin irritation | - | 0.6710 | 67.10% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6331 | 63.31% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7716 | 77.16% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6514 | 65.14% |
| Acute Oral Toxicity (c) | I | 0.5591 | 55.91% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | + | 0.7238 | 72.38% |
| PPAR gamma | + | 0.6801 | 68.01% |
| Honey bee toxicity | - | 0.7145 | 71.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.41% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.92% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.33% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.42% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.41% | 94.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.02% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.66% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.48% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.73% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.59% | 94.73% |
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 | 138990003 |
| LOTUS | LTS0098178 |
| wikiData | Q103818734 |