ent-15-Kaurene-17,19-dioic acid
| Internal ID | e746a49e-0772-49b3-88bf-acefd8be4dc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C4)C(=O)O)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC34C2CCC(C3)C(=C4)C(=O)O)(C)C(=O)O |
| InChI | InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24) |
| InChI Key | YQNLDLVKFNZFTI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.5862 | 58.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7065 | 70.65% |
| OATP2B1 inhibitior | - | 0.8692 | 86.92% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.8018 | 80.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5694 | 56.94% |
| BSEP inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein inhibitior | - | 0.7885 | 78.85% |
| P-glycoprotein substrate | - | 0.7643 | 76.43% |
| CYP3A4 substrate | + | 0.5519 | 55.19% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.9120 | 91.20% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.6829 | 68.29% |
| CYP2C8 inhibition | - | 0.7424 | 74.24% |
| CYP inhibitory promiscuity | - | 0.9220 | 92.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8675 | 86.75% |
| Skin irritation | - | 0.6622 | 66.22% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4916 | 49.16% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6225 | 62.25% |
| skin sensitisation | + | 0.6845 | 68.45% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5855 | 58.55% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.6384 | 63.84% |
| Estrogen receptor binding | + | 0.8465 | 84.65% |
| Androgen receptor binding | + | 0.5247 | 52.47% |
| Thyroid receptor binding | + | 0.7559 | 75.59% |
| Glucocorticoid receptor binding | + | 0.8810 | 88.10% |
| Aromatase binding | + | 0.7389 | 73.89% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.10% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.94% | 96.38% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.28% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.19% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL1944 | P08473 | Neprilysin | 82.43% | 92.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.26% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.48% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.01% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13858119 |
| LOTUS | LTS0174183 |
| wikiData | Q105352356 |