Kaur-15-en-17-al
| Internal ID | 4dac490a-2fbd-4dad-bbc9-f283c249318b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4R,9R,10S,13R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)C=O)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C=O)(C)C |
| InChI | InChI=1S/C20H30O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12-14,16-17H,4-11H2,1-3H3/t14-,16-,17+,19-,20+/m1/s1 |
| InChI Key | MGLLQZRFPMQJME-YTYFBAJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7944 | 79.44% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5135 | 51.35% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | - | 0.7115 | 71.15% |
| P-glycoprotein substrate | - | 0.8319 | 83.19% |
| CYP3A4 substrate | + | 0.5710 | 57.10% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8123 | 81.23% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.6811 | 68.11% |
| CYP2C19 inhibition | - | 0.5183 | 51.83% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8233 | 82.33% |
| CYP2C8 inhibition | - | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | - | 0.6351 | 63.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9589 | 95.89% |
| Eye irritation | - | 0.8770 | 87.70% |
| Skin irritation | - | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6662 | 66.62% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8124 | 81.24% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.8064 | 80.64% |
| Estrogen receptor binding | + | 0.8814 | 88.14% |
| Androgen receptor binding | - | 0.5770 | 57.70% |
| Thyroid receptor binding | + | 0.7281 | 72.81% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | - | 0.4896 | 48.96% |
| Honey bee toxicity | - | 0.8264 | 82.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.74% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.47% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.12% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.02% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101664166 |
| NPASS | NPC45712 |
| LOTUS | LTS0035270 |
| wikiData | Q105163404 |