4,9-Dimethyl-13-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
| Internal ID | 0082c15f-ec20-4804-bf93-cba5eb46755b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 4,9-dimethyl-13-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3 |
| InChI Key | DIHJSNVGGKCCRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4,9-Dimethyl-13-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/495db0d0-86b7-11ee-960b-773a5aa99544.jpg "2D Structure of 4,9-Dimethyl-13-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8575 | 85.75% |
| Caco-2 | - | 0.7489 | 74.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7789 | 77.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | - | 0.7838 | 78.38% |
| P-glycoprotein substrate | - | 0.7926 | 79.26% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.8035 | 80.35% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.8469 | 84.69% |
| CYP2C8 inhibition | - | 0.6981 | 69.81% |
| CYP inhibitory promiscuity | - | 0.8079 | 80.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.5926 | 59.26% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5828 | 58.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5279 | 52.79% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7348 | 73.48% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4085 | 40.85% |
| Estrogen receptor binding | + | 0.6443 | 64.43% |
| Androgen receptor binding | + | 0.7187 | 71.87% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | + | 0.6787 | 67.87% |
| PPAR gamma | + | 0.6751 | 67.51% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 96.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.67% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.55% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.39% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.78% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.09% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.50% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.70% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.22% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.04% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.61% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
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 | 76008034 |
| LOTUS | LTS0141612 |
| wikiData | Q104981360 |