13-Hydroxykaur-16-en-18-al
| Internal ID | 65c74f60-10e9-4b5d-81f1-54ca027ba8b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)(C(=C)C4)O)C)C=O |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C)C=O |
| InChI | InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1 |
| InChI Key | FCBPGJGLXFXABE-YRIPFXIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8832 | 88.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6139 | 61.39% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.7901 | 79.01% |
| BSEP inhibitior | - | 0.5238 | 52.38% |
| P-glycoprotein inhibitior | - | 0.8472 | 84.72% |
| P-glycoprotein substrate | - | 0.8448 | 84.48% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | + | 0.6064 | 60.64% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.8930 | 89.30% |
| CYP2C19 inhibition | - | 0.6587 | 65.87% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8219 | 82.19% |
| CYP2C8 inhibition | - | 0.8583 | 85.83% |
| CYP inhibitory promiscuity | - | 0.8949 | 89.49% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4708 | 47.08% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.7703 | 77.03% |
| Skin irritation | + | 0.5741 | 57.41% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6868 | 68.68% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | + | 0.4752 | 47.52% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.7018 | 70.18% |
| Estrogen receptor binding | + | 0.7876 | 78.76% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | + | 0.7115 | 71.15% |
| Glucocorticoid receptor binding | + | 0.7680 | 76.80% |
| Aromatase binding | + | 0.6341 | 63.41% |
| PPAR gamma | - | 0.5484 | 54.84% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.89% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.12% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.56% | 99.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.85% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100967712 |
| NPASS | NPC71394 |
| LOTUS | LTS0066615 |
| wikiData | Q105268240 |