[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-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 | e515f533-85ff-4144-837d-d0e1d387787d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-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/C33H38O10/c1-19(34)40-25-27(37)32(5,39)33-26(36)22(30(2,3)43-33)18-23(41-24(35)17-16-20-12-8-6-9-13-20)31(33,4)28(25)42-29(38)21-14-10-7-11-15-21/h6-17,22-23,25-28,36-37,39H,18H2,1-5H3/b17-16+/t22-,23+,25-,26-,27+,28+,31-,32+,33-/m1/s1 |
| InChI Key | FVTRWXQLJLCVKD-SYVWDLHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H38O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-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/b0fee960-875a-11ee-9e1a-1f71ba1d0f52.jpg "2D Structure of [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-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 | + | 0.9520 | 95.20% |
| Caco-2 | - | 0.7934 | 79.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6357 | 63.57% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.8678 | 86.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.8393 | 83.93% |
| P-glycoprotein substrate | - | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7080 | 70.80% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.8607 | 86.07% |
| CYP2C8 inhibition | + | 0.7729 | 77.29% |
| CYP inhibitory promiscuity | - | 0.8543 | 85.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4838 | 48.38% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8039 | 80.39% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | - | 0.5541 | 55.41% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6414 | 64.14% |
| Acute Oral Toxicity (c) | III | 0.5248 | 52.48% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.6616 | 66.16% |
| Glucocorticoid receptor binding | + | 0.6760 | 67.60% |
| Aromatase binding | + | 0.6032 | 60.32% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 97.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.43% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.24% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.26% | 95.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.17% | 89.44% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.78% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.75% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 87.82% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.70% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.90% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.38% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.52% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.42% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.85% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
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 | 46185847 |
| LOTUS | LTS0097420 |
| wikiData | Q105002732 |