[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,8-diacetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
| Internal ID | 96baa2ec-b6d6-4617-b820-a0b8064bc1f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,8-diacetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H38O11/c1-18(34)40-22-17-31(5,39)33-26(42-28(37)20-13-9-7-10-14-20)23(30(3,4)44-33)24(41-19(2)35)27(32(33,6)25(22)36)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31-,32-,33-/m0/s1 |
| InChI Key | QJYGVFKXJUMXAN-XJQORQGESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H38O11 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,8-diacetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/917b71d0-8655-11ee-804b-ab5b05eade41.jpg "2D Structure of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,8-diacetyloxy-7-benzoyloxy-2,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.7803 | 78.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6217 | 62.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.8199 | 81.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | + | 0.8912 | 89.12% |
| P-glycoprotein substrate | - | 0.6945 | 69.45% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.6605 | 66.05% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.8177 | 81.77% |
| CYP2C8 inhibition | + | 0.5300 | 53.00% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4467 | 44.67% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8888 | 88.88% |
| Skin irritation | - | 0.7755 | 77.55% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7403 | 74.03% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.4619 | 46.19% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | + | 0.6389 | 63.89% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | + | 0.6929 | 69.29% |
| Honey bee toxicity | - | 0.8638 | 86.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.75% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.52% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.10% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.87% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.55% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.15% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.69% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.21% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
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 | 122177556 |
| LOTUS | LTS0237974 |
| wikiData | Q105222962 |