Cyahookerin D
| Internal ID | a06c424c-d63f-4eeb-b12a-dcba99cd3a01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,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-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(17(21)22)10-20(19,23)24-15/h10-11,14-15,23H,5-9H2,1-4H3,(H,21,22)/t14-,15-,18-,19-,20-/m1/s1 |
| InChI Key | CLMHTTFHYDETIT-UYUBTLJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1R,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-carboxylic acid |
| (1R,2R,5R,10R,12R)-1-Hydroxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo(10.2.1.0,.0,)pentadeca-8,13-diene-13-carboxylate |
| (1R,2R,5R,10R,12R)-1-Hydroxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0,.0,]pentadeca-8,13-diene-13-carboxylate |
| (1R,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-carboxylic acid |
| RefChem:129009 |
| CHEMBL5288023 |
| CHEBI:224127 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7134 | 71.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7929 | 79.29% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | - | 0.7901 | 79.01% |
| P-glycoprotein inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein substrate | - | 0.7634 | 76.34% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.7826 | 78.26% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.5224 | 52.24% |
| CYP2C8 inhibition | - | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | - | 0.8914 | 89.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | + | 0.5473 | 54.73% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5364 | 53.64% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5754 | 57.54% |
| Acute Oral Toxicity (c) | III | 0.3864 | 38.64% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.7563 | 75.63% |
| Glucocorticoid receptor binding | + | 0.8306 | 83.06% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.5398 | 53.98% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 96.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.69% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.44% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.58% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.26% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.41% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.33% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.35% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720986 |
| LOTUS | LTS0271724 |
| wikiData | Q104963630 |