(2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-13-carbaldehyde
| Internal ID | 55ffdd40-7a53-4272-9f2d-f07fa4aaec3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h10-12,15-16,22H,5-9H2,1-4H3/t15-,16-,18-,19-,20?/m1/s1 |
| InChI Key | GKBGUWADNOULOP-DVRXPUNCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-13-carbaldehyde |
![2D Structure of (2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d3c70f00-7ffc-11ee-8137-a3e0ac6c172b.jpg "2D Structure of (2R,5R,10R,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-13-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7920 | 79.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7395 | 73.95% |
| P-glycoprotein inhibitior | - | 0.8153 | 81.53% |
| P-glycoprotein substrate | - | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.5810 | 58.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.8008 | 80.08% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.6935 | 69.35% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.5447 | 54.47% |
| CYP2C8 inhibition | - | 0.7930 | 79.30% |
| CYP inhibitory promiscuity | - | 0.8966 | 89.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | + | 0.5235 | 52.35% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7066 | 70.66% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5432 | 54.32% |
| skin sensitisation | - | 0.6997 | 69.97% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.4912 | 49.12% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.6003 | 60.03% |
| Thyroid receptor binding | + | 0.8089 | 80.89% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.7270 | 72.70% |
| PPAR gamma | + | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 94.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.00% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.46% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.50% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.15% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.51% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.18% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
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 | 139588322 |
| LOTUS | LTS0024160 |
| wikiData | Q105009749 |