Pinyunin B
| Internal ID | fa1efadb-69c2-4566-a4ee-763a9606c52a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4aR,4bR,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1=CC2=CCC3C(C2CC1=O)(CCCC3(C)C(=O)O)C |
| SMILES (Isomeric) | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1=O)(CCC[C@@]3(C)C(=O)O)C |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1 |
| InChI Key | MRGKHDWUXCFJLK-JQERWDHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7367 | 73.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9052 | 90.52% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | - | 0.3260 | 32.60% |
| OATP1B3 inhibitior | + | 0.8126 | 81.26% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6682 | 66.82% |
| P-glycoprotein inhibitior | - | 0.8797 | 87.97% |
| P-glycoprotein substrate | - | 0.7831 | 78.31% |
| CYP3A4 substrate | + | 0.5741 | 57.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.8315 | 83.15% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.8772 | 87.72% |
| CYP2C8 inhibition | - | 0.8762 | 87.62% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8046 | 80.46% |
| Skin irritation | + | 0.6222 | 62.22% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3885 | 38.85% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | + | 0.5846 | 58.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5750 | 57.50% |
| Acute Oral Toxicity (c) | III | 0.7802 | 78.02% |
| Estrogen receptor binding | - | 0.5227 | 52.27% |
| Androgen receptor binding | - | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.6784 | 67.84% |
| Glucocorticoid receptor binding | + | 0.6527 | 65.27% |
| Aromatase binding | - | 0.6451 | 64.51% |
| PPAR gamma | + | 0.8243 | 82.43% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.83% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.27% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.82% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.81% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.91% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52325861 |
| NPASS | NPC15518 |
| LOTUS | LTS0188239 |
| wikiData | Q105170551 |