[4,4a,8-Triacetyloxy-8a-(acetyloxymethyl)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] benzoate
| Internal ID | 3e55ef70-569e-495d-9480-d3c280ab1459 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [4,4a,8-triacetyloxy-8a-(acetyloxymethyl)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O12/c1-16-13-23(35)26(40-19(4)33)29(15-38-17(2)31)24(41-27(36)21-11-9-8-10-12-21)14-22(28(6,7)37)25(39-18(3)32)30(16,29)42-20(5)34/h8-12,16,22-26,35,37H,13-15H2,1-7H3 |
| InChI Key | XMGAZTZUZSAXSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O12 |
| Molecular Weight | 592.60 g/mol |
| Exact Mass | 592.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4,4a,8-Triacetyloxy-8a-(acetyloxymethyl)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8df7dee0-81ef-11ee-88e3-edc62e07479c.jpg "2D Structure of [4,4a,8-Triacetyloxy-8a-(acetyloxymethyl)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5-methyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.7239 | 72.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8739 | 87.39% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.8834 | 88.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9864 | 98.64% |
| BSEP inhibitior | + | 0.6016 | 60.16% |
| P-glycoprotein inhibitior | + | 0.7828 | 78.28% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6385 | 63.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.7139 | 71.39% |
| CYP2C9 inhibition | - | 0.8089 | 80.89% |
| CYP2C19 inhibition | - | 0.8456 | 84.56% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.6611 | 66.11% |
| CYP2C8 inhibition | + | 0.7057 | 70.57% |
| CYP inhibitory promiscuity | - | 0.9406 | 94.06% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7657 | 76.57% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5358 | 53.58% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7817 | 78.17% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.8020 | 80.20% |
| Androgen receptor binding | + | 0.6810 | 68.10% |
| Thyroid receptor binding | + | 0.6029 | 60.29% |
| Glucocorticoid receptor binding | + | 0.6723 | 67.23% |
| Aromatase binding | + | 0.5501 | 55.01% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.7931 | 79.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.86% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.69% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.96% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.14% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.89% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.41% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 88.77% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.47% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.17% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.75% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.26% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 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 | 162943839 |
| LOTUS | LTS0215049 |
| wikiData | Q104201131 |