[3,4,5-Triacetyloxy-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-2-yl]methyl acetate
| Internal ID | 04da6b18-0fc0-4065-9a55-7ec3017b9f61 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [3,4,5-triacetyloxy-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,19,22,24-26,28H,2,7-8,10-12H2,1,3-6H3 |
| InChI Key | GLDYLABCXXLGAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O13 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00785930-7eeb-11ee-a26e-0527692a0c82.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.7933 | 79.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9295 | 92.95% |
| P-glycoprotein inhibitior | + | 0.8509 | 85.09% |
| P-glycoprotein substrate | - | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.7013 | 70.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.8249 | 82.49% |
| CYP2C8 inhibition | + | 0.6325 | 63.25% |
| CYP inhibitory promiscuity | - | 0.8514 | 85.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6386 | 63.86% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8905 | 89.05% |
| Skin irritation | - | 0.6259 | 62.59% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5263 | 52.63% |
| skin sensitisation | - | 0.7770 | 77.70% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.4471 | 44.71% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.6514 | 65.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8061 | 80.61% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.7776 | 77.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.27% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.23% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.36% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162898112 |
| LOTUS | LTS0247593 |
| wikiData | Q105010834 |