[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 4b835f6f-c080-4ada-bd29-f5251f7e4a50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17-/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 |
| InChI Key | OVQQPOHQLNLSCP-SHRFIZIPSA-N |
| Popularity | 3 references 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 |
| BDBM50088575 |
![2D Structure of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d993a560-8381-11ee-8667-758e1eff3932.jpg "2D Structure of [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7766 | 77.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | - | 0.2851 | 28.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9847 | 98.47% |
| P-glycoprotein inhibitior | + | 0.9170 | 91.70% |
| P-glycoprotein substrate | - | 0.6317 | 63.17% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | + | 0.6593 | 65.93% |
| CYP2C9 inhibition | - | 0.7675 | 76.75% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | + | 0.8481 | 84.81% |
| CYP inhibitory promiscuity | - | 0.9358 | 93.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4811 | 48.11% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.6304 | 63.04% |
| Skin corrosion | - | 0.8536 | 85.36% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7747 | 77.47% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6041 | 60.41% |
| skin sensitisation | - | 0.8000 | 80.00% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6291 | 62.91% |
| Acute Oral Toxicity (c) | III | 0.4306 | 43.06% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.7275 | 72.75% |
| Thyroid receptor binding | + | 0.6848 | 68.48% |
| Glucocorticoid receptor binding | + | 0.7540 | 75.40% |
| Aromatase binding | + | 0.6231 | 62.31% |
| PPAR gamma | + | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.8138 | 81.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 |
610 nM 290 nM |
Ki Ki |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.55% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.27% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.72% | 89.44% |
| CHEMBL5028 | O14672 | ADAM10 | 88.60% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.12% | 83.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.39% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.06% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.36% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.54% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.28% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.02% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.45% | 94.08% |
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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| PubChem | 122177557 |
| LOTUS | LTS0176826 |
| wikiData | Q105201015 |