[(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
| Internal ID | 325bb8db-430c-4549-887f-8507f3b949fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C23C1(C(C(C(C2O)C(O3)(C)C)OC(=O)C)O)C)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)C)O)C)(C)O |
| InChI | InChI=1S/C19H30O8/c1-9(20)25-11-7-8-17(5,24)19-14(22)12(16(3,4)27-19)13(26-10(2)21)15(23)18(11,19)6/h11-15,22-24H,7-8H2,1-6H3/t11-,12+,13-,14+,15-,17-,18-,19-/m0/s1 |
| InChI Key | HTKODPPFQUGBMU-GQJRUFTLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (Acetoxy-trihydroxy-tetramethyl-[?]yl) acetate |
![2D Structure of [(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/989630f0-82e9-11ee-83ee-35f1a5dcd1f8.jpg "2D Structure of [(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | - | 0.6689 | 66.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6076 | 60.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.8243 | 82.43% |
| P-glycoprotein inhibitior | - | 0.6113 | 61.13% |
| P-glycoprotein substrate | - | 0.8673 | 86.73% |
| CYP3A4 substrate | + | 0.6618 | 66.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.5318 | 53.18% |
| CYP2C9 inhibition | - | 0.7772 | 77.72% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.8183 | 81.83% |
| CYP2C8 inhibition | - | 0.7255 | 72.55% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.5801 | 58.01% |
| Skin corrosion | - | 0.7990 | 79.90% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5396 | 53.96% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7147 | 71.47% |
| Acute Oral Toxicity (c) | III | 0.5045 | 50.45% |
| Estrogen receptor binding | + | 0.8989 | 89.89% |
| Androgen receptor binding | + | 0.5614 | 56.14% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.5861 | 58.61% |
| Aromatase binding | + | 0.6208 | 62.08% |
| PPAR gamma | + | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5705 | 57.05% |
| Fish aquatic toxicity | + | 0.9110 | 91.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.32% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.57% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.71% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.16% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.23% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.07% | 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 | 56673913 |
| LOTUS | LTS0261474 |
| wikiData | Q105033475 |