[(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | ae0b05de-c82d-4cab-80b7-ab576957e29d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O10/c1-21(36)41-28-29(44-31(39)24-15-11-8-12-16-24)33(5)26(43-27(38)18-17-23-13-9-7-10-14-23)19-25-20-35(33,45-32(25,3)4)34(6,40)30(28)42-22(2)37/h7-18,25-26,28-30,40H,19-20H2,1-6H3/b18-17+/t25-,26+,28+,29+,30+,33-,34+,35-/m1/s1 |
| InChI Key | QDISWXTVLYHRCQ-PYVDIHNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H40O10 |
| Molecular Weight | 620.70 g/mol |
| Exact Mass | 620.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/facb8d90-800e-11ee-afb9-e7e2c74c8188.jpg "2D Structure of [(1R,2S,3S,4S,5R,6R,7S,9R)-3,4-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.7825 | 78.25% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6996 | 69.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | - | 0.3743 | 37.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.9026 | 90.26% |
| P-glycoprotein substrate | - | 0.5548 | 55.48% |
| CYP3A4 substrate | + | 0.6696 | 66.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7181 | 71.81% |
| CYP2C9 inhibition | - | 0.8193 | 81.93% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9550 | 95.50% |
| CYP1A2 inhibition | - | 0.7929 | 79.29% |
| CYP2C8 inhibition | + | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | - | 0.8987 | 89.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5025 | 50.25% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.7340 | 73.40% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8126 | 81.26% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6666 | 66.66% |
| skin sensitisation | - | 0.7526 | 75.26% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7681 | 76.81% |
| Acute Oral Toxicity (c) | III | 0.4178 | 41.78% |
| Estrogen receptor binding | + | 0.7792 | 77.92% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | + | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.7429 | 74.29% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.10% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.32% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.17% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.41% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.97% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.74% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.03% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.71% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.50% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.10% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.54% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.27% | 92.51% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.08% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
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 | 46185591 |
| LOTUS | LTS0013628 |
| wikiData | Q105218838 |