4aalpha,4bbeta-Gibb-3-ene-1alpha,10beta-dicarboxylic acid, 2beta,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, methyl ester
| Internal ID | 784a2976-3e6c-4ad6-aa97-fdff0eb09d65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h6-7,11-15,21H,1,4-5,8-9H2,2-3H3 |
| InChI Key | PVIQXTWXWOHHFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4a.alpha.,4b.beta.-Gibb-3-ene-1.alpha.,10.beta.-dicarboxylic acid, 2.beta.,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, methyl ester |
| Gibb-3-ene-1,10-dicarboxylic acid, 2,4a-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, 10-methyl ester, (1.alpha.,2.beta.,4a.alpha.,4b.beta.,10.beta.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5117 | 51.17% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | - | 0.9011 | 90.11% |
| P-glycoprotein inhibitior | - | 0.7658 | 76.58% |
| P-glycoprotein substrate | - | 0.5905 | 59.05% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.6463 | 64.63% |
| CYP2C9 inhibition | - | 0.8545 | 85.45% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.4926 | 49.26% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5299 | 52.99% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | - | 0.6721 | 67.21% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7372 | 73.72% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.7377 | 73.77% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8647 | 86.47% |
| Acute Oral Toxicity (c) | III | 0.3229 | 32.29% |
| Estrogen receptor binding | + | 0.7700 | 77.00% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.7577 | 75.77% |
| Aromatase binding | + | 0.5681 | 56.81% |
| PPAR gamma | - | 0.5340 | 53.40% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 97.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.94% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.32% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.41% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.18% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.23% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.53% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 624580 |
| LOTUS | LTS0189984 |
| wikiData | Q105215463 |