[(1S,2S,3R,4R,5S,10S,12S)-5-(furan-3-yl)-1,8,10-trimethyl-7,14-dioxo-6,13-dioxatetracyclo[10.2.1.02,10.04,9]pentadec-8-en-3-yl] acetate
| Internal ID | 9854d246-0fb5-49ae-a2c7-98ae7c053426 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4R,5S,10S,12S)-5-(furan-3-yl)-1,8,10-trimethyl-7,14-dioxo-6,13-dioxatetracyclo[10.2.1.02,10.04,9]pentadec-8-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-10-15-14(16(29-19(10)24)12-5-6-26-9-12)17(27-11(2)23)18-21(15,3)7-13-8-22(18,4)20(25)28-13/h5-6,9,13-14,16-18H,7-8H2,1-4H3/t13-,14-,16+,17-,18-,21+,22-/m0/s1 |
| InChI Key | CSUJQLPWACWGNH-BSCMRGEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,5S,10S,12S)-5-(furan-3-yl)-1,8,10-trimethyl-7,14-dioxo-6,13-dioxatetracyclo[10.2.1.02,10.04,9]pentadec-8-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/103104c0-853a-11ee-8f53-db4c25350e17.jpg "2D Structure of [(1S,2S,3R,4R,5S,10S,12S)-5-(furan-3-yl)-1,8,10-trimethyl-7,14-dioxo-6,13-dioxatetracyclo[10.2.1.02,10.04,9]pentadec-8-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6271 | 62.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7374 | 73.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7291 | 72.91% |
| OATP1B3 inhibitior | - | 0.2917 | 29.17% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9058 | 90.58% |
| P-glycoprotein inhibitior | + | 0.7355 | 73.55% |
| P-glycoprotein substrate | - | 0.5800 | 58.00% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | + | 0.6975 | 69.75% |
| CYP2C9 inhibition | - | 0.6614 | 66.14% |
| CYP2C19 inhibition | - | 0.6824 | 68.24% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.8449 | 84.49% |
| CYP2C8 inhibition | - | 0.6243 | 62.43% |
| CYP inhibitory promiscuity | - | 0.5074 | 50.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4199 | 41.99% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.6933 | 69.33% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3656 | 36.56% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7284 | 72.84% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6838 | 68.38% |
| Acute Oral Toxicity (c) | III | 0.3290 | 32.90% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | + | 0.6417 | 64.17% |
| Thyroid receptor binding | - | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.7758 | 77.58% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | + | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.51% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.62% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.90% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.27% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.36% | 97.14% |
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 | 14138972 |
| LOTUS | LTS0090566 |
| wikiData | Q104402812 |