15alpha-Hydroxy-14-aldehyde probotryan-4(5)-ene
| Internal ID | 054ae62e-924d-404f-b93c-86428b4541ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde |
| SMILES (Canonical) | CC1CC=C2C3C1=CC(C3(CC2(C)C)C=O)O |
| SMILES (Isomeric) | C[C@@H]1CC=C2[C@@H]3C1=CC([C@]3(CC2(C)C)C=O)O |
| InChI | InChI=1S/C15H20O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5-6,8-9,12-13,17H,4,7H2,1-3H3/t9-,12?,13+,15+/m1/s1 |
| InChI Key | XDBPRDMNIFDILA-XKNHMUDWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde |
| (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo(5.3.1.04,11)undeca-1,7-diene-4-carbaldehyde |
| RefChem:78885 |
| CHEBI:224954 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6996 | 69.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6483 | 64.83% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9071 | 90.71% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.7908 | 79.08% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.8398 | 83.98% |
| CYP inhibitory promiscuity | - | 0.7687 | 76.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Warning | 0.4704 | 47.04% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | - | 0.7253 | 72.53% |
| Skin irritation | + | 0.5620 | 56.20% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5956 | 59.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6632 | 66.32% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5300 | 53.00% |
| skin sensitisation | + | 0.7023 | 70.23% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6214 | 62.14% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | - | 0.6074 | 60.74% |
| Androgen receptor binding | + | 0.5854 | 58.54% |
| Thyroid receptor binding | + | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | - | 0.6889 | 68.89% |
| Aromatase binding | - | 0.7412 | 74.12% |
| PPAR gamma | - | 0.6121 | 61.21% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 | 94.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.11% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.61% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.74% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586582 |
| LOTUS | LTS0065076 |
| wikiData | Q77509725 |