Methyl 12-hydroxy-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 | 92c39a86-cdba-4a79-be26-2e70c2cf8db3 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | methyl 12-hydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3 |
| InChI Key | SSIAJGSCGQAALW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O9 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 12-hydroxy-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/e5b27d90-8586-11ee-ab42-73e5b565a144.jpg "2D Structure of Methyl 12-hydroxy-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 | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.6349 | 63.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6668 | 66.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.7965 | 79.65% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4720 | 47.20% |
| P-glycoprotein inhibitior | + | 0.6765 | 67.65% |
| P-glycoprotein substrate | + | 0.6132 | 61.32% |
| CYP3A4 substrate | + | 0.7248 | 72.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | + | 0.6257 | 62.57% |
| CYP2C9 inhibition | - | 0.8486 | 84.86% |
| CYP2C19 inhibition | - | 0.8119 | 81.19% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | - | 0.8270 | 82.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4561 | 45.61% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8752 | 87.52% |
| Skin irritation | - | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6931 | 69.31% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7204 | 72.04% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.6810 | 68.10% |
| Androgen receptor binding | + | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.6421 | 64.21% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.6637 | 66.37% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.6970 | 69.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 98.78% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.17% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.36% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.36% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.88% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.38% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.49% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.09% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.32% | 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 | 78131413 |
| LOTUS | LTS0135316 |
| wikiData | Q105259689 |