14-Acetylgliocladic acid
| Internal ID | 75ad87da-7d36-4b24-86e7-3d26d1e7c67f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (E)-3-[(1R,6R)-3-(acetyloxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]-2-(hydroxymethyl)prop-2-enoic acid |
| SMILES (Canonical) | CC(C)C1CCC(=CC1C=C(CO)C(=O)O)COC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\CO)/C(=O)O)COC(=O)C |
| InChI | InChI=1S/C16H24O5/c1-10(2)15-5-4-12(9-21-11(3)18)6-13(15)7-14(8-17)16(19)20/h6-7,10,13,15,17H,4-5,8-9H2,1-3H3,(H,19,20)/b14-7+/t13-,15-/m1/s1 |
| InChI Key | FXUZDRZGBNXNEY-ZWJJSVNDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL4436377 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9028 | 90.28% |
| Caco-2 | + | 0.6998 | 69.98% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8421 | 84.21% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7652 | 76.52% |
| P-glycoprotein inhibitior | - | 0.8966 | 89.66% |
| P-glycoprotein substrate | - | 0.8380 | 83.80% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 0.7740 | 77.40% |
| CYP2D6 substrate | - | 0.9153 | 91.53% |
| CYP3A4 inhibition | - | 0.8090 | 80.90% |
| CYP2C9 inhibition | - | 0.7132 | 71.32% |
| CYP2C19 inhibition | - | 0.7967 | 79.67% |
| CYP2D6 inhibition | - | 0.8412 | 84.12% |
| CYP1A2 inhibition | - | 0.8065 | 80.65% |
| CYP2C8 inhibition | - | 0.8738 | 87.38% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7650 | 76.50% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | - | 0.8286 | 82.86% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6621 | 66.21% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6323 | 63.23% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.7432 | 74.32% |
| Estrogen receptor binding | - | 0.6376 | 63.76% |
| Androgen receptor binding | - | 0.5867 | 58.67% |
| Thyroid receptor binding | - | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | - | 0.6704 | 67.04% |
| PPAR gamma | - | 0.6926 | 69.26% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.38% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
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 | 145720748 |
| LOTUS | LTS0162377 |
| wikiData | Q105004322 |