15-Oxopuupehenoic acid
| Internal ID | 53c57a15-32b2-4eaf-bfaa-f179a55b5283 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-11-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O3/c1-20(2)10-6-11-21(3)17(20)9-12-22(4)18(21)13-15-14(19(23)24)7-5-8-16(15)25-22/h5,7-8,17-18H,6,9-13H2,1-4H3,(H,23,24)/t17-,18+,21-,22-/m0/s1 |
| InChI Key | LXQDIAFFXXJDBZ-UDKICSLYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.7685 | 76.85% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6893 | 68.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.6054 | 60.54% |
| P-glycoprotein substrate | - | 0.8607 | 86.07% |
| CYP3A4 substrate | + | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.6808 | 68.08% |
| CYP2C8 inhibition | + | 0.6267 | 62.67% |
| CYP inhibitory promiscuity | - | 0.9216 | 92.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.7113 | 71.13% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.7464 | 74.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7637 | 76.37% |
| Micronuclear | - | 0.9141 | 91.41% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4881 | 48.81% |
| Acute Oral Toxicity (c) | III | 0.7285 | 72.85% |
| Estrogen receptor binding | + | 0.8507 | 85.07% |
| Androgen receptor binding | + | 0.5329 | 53.29% |
| Thyroid receptor binding | + | 0.7481 | 74.81% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | + | 0.7396 | 73.96% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.9411 | 94.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.19% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.10% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.62% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.39% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102298140 |
| LOTUS | LTS0197631 |
| wikiData | Q105159013 |