(1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl 2-hydroxypropanoate
| Internal ID | c57ed089-12f2-4659-904f-ca946a446a5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl 2-hydroxypropanoate |
| SMILES (Canonical) | CC(C)C1=C2C3CC4C(=CC(C3(CCC2(CC1)C)C)(O4)O)COC(=O)C(C)O |
| SMILES (Isomeric) | CC(C)C1=C2C3CC4C(=CC(C3(CCC2(CC1)C)C)(O4)O)COC(=O)C(C)O |
| InChI | InChI=1S/C23H34O5/c1-13(2)16-6-7-21(4)8-9-22(5)17(19(16)21)10-18-15(11-23(22,26)28-18)12-27-20(25)14(3)24/h11,13-14,17-18,24,26H,6-10,12H2,1-5H3 |
| InChI Key | OKWCARPZJVGRQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl 2-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c281ddb0-8741-11ee-a240-d10918b2a799.jpg "2D Structure of (1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl 2-hydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.5581 | 55.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8600 | 86.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.8404 | 84.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7651 | 76.51% |
| P-glycoprotein inhibitior | - | 0.6988 | 69.88% |
| P-glycoprotein substrate | - | 0.6955 | 69.55% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8477 | 84.77% |
| CYP2C9 inhibition | - | 0.6258 | 62.58% |
| CYP2C19 inhibition | - | 0.7940 | 79.40% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6174 | 61.74% |
| CYP2C8 inhibition | - | 0.6136 | 61.36% |
| CYP inhibitory promiscuity | - | 0.7683 | 76.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | + | 0.4891 | 48.91% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5683 | 56.83% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5296 | 52.96% |
| skin sensitisation | - | 0.8867 | 88.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.8569 | 85.69% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.7602 | 76.02% |
| Glucocorticoid receptor binding | + | 0.8783 | 87.83% |
| Aromatase binding | + | 0.7815 | 78.15% |
| PPAR gamma | + | 0.5229 | 52.29% |
| Honey bee toxicity | - | 0.7720 | 77.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.71% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.07% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.16% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
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 | 162912530 |
| LOTUS | LTS0036360 |
| wikiData | Q104193467 |