13-(Acetyloxymethyl)-5,13-dihydroxy-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
| Internal ID | bea46c4d-aa55-4edd-80ee-a0ebb559d5db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 13-(acetyloxymethyl)-5,13-dihydroxy-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-13(23)28-12-22(27)9-8-21-11-15(22)10-14(21)4-5-16-19(21,2)7-6-17(24)20(16,3)18(25)26/h14-17,24,27H,4-12H2,1-3H3,(H,25,26) |
| InChI Key | IENPACSJMLTPMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 13-(Acetyloxymethyl)-5,13-dihydroxy-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bce63bd0-85a9-11ee-85b3-713c6d6440ee.jpg "2D Structure of 13-(Acetyloxymethyl)-5,13-dihydroxy-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | + | 0.5532 | 55.32% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9157 | 91.57% |
| BSEP inhibitior | - | 0.4705 | 47.05% |
| P-glycoprotein inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein substrate | - | 0.5350 | 53.50% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 0.8174 | 81.74% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.8599 | 85.99% |
| CYP2C8 inhibition | + | 0.4856 | 48.56% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7372 | 73.72% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5474 | 54.74% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7830 | 78.30% |
| skin sensitisation | - | 0.9395 | 93.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | III | 0.4927 | 49.27% |
| Estrogen receptor binding | + | 0.9151 | 91.51% |
| Androgen receptor binding | + | 0.5762 | 57.62% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.7954 | 79.54% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5230 | 52.30% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.14% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.58% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.07% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.94% | 94.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.95% | 95.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.34% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.05% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.69% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.38% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.87% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.43% | 95.71% |
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 | 162814164 |
| LOTUS | LTS0061631 |
| wikiData | Q104168712 |