2-(13-Formyl-1-hydroxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-8-yl)propanoic acid
| Internal ID | 2b944c74-8719-4aac-a851-b8115e96a420 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(13-formyl-1-hydroxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-8-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-11(17(22)23)13-4-5-18(2)6-7-19(3)14(16(13)18)8-15-12(10-21)9-20(19,24)25-15/h9-11,14-15,24H,4-8H2,1-3H3,(H,22,23) |
| InChI Key | LRIPDOQBOGYERA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(13-Formyl-1-hydroxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-8-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f546830-8844-11ee-a1f8-07190072ebf0.jpg "2D Structure of 2-(13-Formyl-1-hydroxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-8-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6935 | 69.35% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8091 | 80.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8036 | 80.36% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5874 | 58.74% |
| BSEP inhibitior | - | 0.7443 | 74.43% |
| P-glycoprotein inhibitior | - | 0.8221 | 82.21% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | + | 0.5692 | 56.92% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.7655 | 76.55% |
| CYP2C9 inhibition | - | 0.8601 | 86.01% |
| CYP2C19 inhibition | - | 0.9215 | 92.15% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | + | 0.5164 | 51.64% |
| CYP2C8 inhibition | - | 0.7444 | 74.44% |
| CYP inhibitory promiscuity | - | 0.9438 | 94.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | + | 0.6080 | 60.80% |
| Skin corrosion | - | 0.8933 | 89.33% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | I | 0.3325 | 33.25% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | + | 0.7087 | 70.87% |
| Glucocorticoid receptor binding | + | 0.8659 | 86.59% |
| Aromatase binding | + | 0.7646 | 76.46% |
| PPAR gamma | + | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.56% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.15% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.97% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.85% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
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 | 162973822 |
| LOTUS | LTS0243804 |
| wikiData | Q104171242 |