15alpha-Hydroxy-14-aldehyde probotryan-4
| Internal ID | 9e266020-f76d-431d-a668-99b62bc0caeb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3/t9-,10+,12?,13+,15+/m1/s1 |
| InChI Key | PDQCQIKOOSJLFX-XMLUMMTISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 15alpha-Hydroxy-14-aldehyde probotryan-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7786 | 77.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6747 | 67.47% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein substrate | - | 0.7941 | 79.41% |
| CYP3A4 substrate | + | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.8665 | 86.65% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.8767 | 87.67% |
| CYP2C8 inhibition | - | 0.7998 | 79.98% |
| CYP inhibitory promiscuity | - | 0.9132 | 91.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Warning | 0.4930 | 49.30% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | + | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | + | 0.5519 | 55.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | + | 0.6079 | 60.79% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5087 | 50.87% |
| Acute Oral Toxicity (c) | I | 0.3640 | 36.40% |
| Estrogen receptor binding | - | 0.6937 | 69.37% |
| Androgen receptor binding | + | 0.7187 | 71.87% |
| Thyroid receptor binding | - | 0.5213 | 52.13% |
| Glucocorticoid receptor binding | - | 0.7488 | 74.88% |
| Aromatase binding | - | 0.8074 | 80.74% |
| PPAR gamma | - | 0.7580 | 75.80% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 92.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.29% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21778025 |
| LOTUS | LTS0183294 |
| wikiData | Q77506364 |