[(1S,2R,3R,6R,7R,10R,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-8-oxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadecan-6-yl] acetate
| Internal ID | dc7b5483-a610-41bf-bca2-bdd72a61d944 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2R,3R,6R,7R,10R,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-8-oxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadecan-6-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C3C(CCC(O3)C(CC2=O)(C)O)(C)O)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@H]3[C@](CC[C@H](O3)[C@](CC2=O)(C)O)(C)O)(C)OC(=O)C |
| InChI | InChI=1S/C22H36O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15(24)11-21(5,26)16-8-9-20(4,25)19(27-16)17(14)18/h12,14,16-19,25-26H,7-11H2,1-6H3/t14-,16+,17-,18-,19+,20-,21-,22-/m1/s1 |
| InChI Key | CKMZLJUYJFHCKF-IXVLGGOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,6R,7R,10R,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-8-oxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadecan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f76fe8e0-866b-11ee-868a-ff853aea7839.jpg "2D Structure of [(1S,2R,3R,6R,7R,10R,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-8-oxo-3-propan-2-yl-15-oxatricyclo[9.3.1.02,7]pentadecan-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9376 | 93.76% |
| Caco-2 | + | 0.5420 | 54.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.6860 | 68.60% |
| P-glycoprotein inhibitior | - | 0.5881 | 58.81% |
| P-glycoprotein substrate | - | 0.6720 | 67.20% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.9615 | 96.15% |
| CYP1A2 inhibition | - | 0.7264 | 72.64% |
| CYP2C8 inhibition | - | 0.7632 | 76.32% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7146 | 71.46% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.6384 | 63.84% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.6613 | 66.13% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5798 | 57.98% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7115 | 71.15% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.6085 | 60.85% |
| Thyroid receptor binding | + | 0.6304 | 63.04% |
| Glucocorticoid receptor binding | + | 0.7455 | 74.55% |
| Aromatase binding | - | 0.6054 | 60.54% |
| PPAR gamma | - | 0.5654 | 56.54% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9250 | 92.50% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.96% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.67% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.58% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.00% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.65% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.05% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
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 | 162956508 |
| LOTUS | LTS0240138 |
| wikiData | Q104962542 |