[4,5-Diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | da5dcb80-d37f-43d9-a94c-1eda4add0207 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O12/c1-20(36)42-19-34-27(45-30(39)23-13-9-7-10-14-23)17-25-28(46-31(40)24-15-11-8-12-16-24)35(34,47-32(25,4)5)33(6,41)18-26(43-21(2)37)29(34)44-22(3)38/h7-16,25-29,41H,17-19H2,1-6H3 |
| InChI Key | PNZVRNRYBVTQAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H40O12 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/550eab60-8544-11ee-8b35-31757a234049.jpg "2D Structure of [4,5-Diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | - | 0.7559 | 75.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7136 | 71.36% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.8965 | 89.65% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6668 | 66.68% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.6230 | 62.30% |
| CYP2C9 inhibition | - | 0.6059 | 60.59% |
| CYP2C19 inhibition | - | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | + | 0.7780 | 77.80% |
| CYP inhibitory promiscuity | - | 0.8693 | 86.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8859 | 88.59% |
| Skin irritation | - | 0.7227 | 72.27% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8316 | 83.16% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6444 | 64.44% |
| skin sensitisation | - | 0.8652 | 86.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6060 | 60.60% |
| Acute Oral Toxicity (c) | I | 0.4341 | 43.41% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | + | 0.5632 | 56.32% |
| PPAR gamma | + | 0.7072 | 70.72% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 |
390 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.45% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.00% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.43% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.12% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.44% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.34% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.77% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.64% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.75% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.51% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75018350 |
| LOTUS | LTS0148055 |
| wikiData | Q105212294 |