Antartin
| Internal ID | ab5d9d67-989c-4bc1-bec0-ab2fe4f0ac18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[[(1R,2S,4R,8S)-2,6,7,7-tetramethyl-4-tricyclo[6.2.1.01,5]undec-5-enyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NO2/c1-13-11-18(23-17-8-6-5-7-16(17)20(24)25)19-14(2)21(3,4)15-9-10-22(13,19)12-15/h5-8,13,15,18,23H,9-12H2,1-4H3,(H,24,25)/t13-,15-,18+,22+/m0/s1 |
| InChI Key | FUHKTMCSLBNMMQ-YMBXZKHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29NO2 |
| Molecular Weight | 339.50 g/mol |
| Exact Mass | 339.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-[[(1R,2S,4R,8S)-2,6,7,7-tetramethyl-4-tricyclo[6.2.1.01,5]undec-5-enyl]amino]benzoic acid |
| 2-(((1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo(6.2.1.0,)undec-5-en-4-yl)amino)benzoate |
| 2-{[(1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0,]undec-5-en-4-yl]amino}benzoate |
| 2-(((1R,2S,4R,8S)-2,6,7,7-tetramethyl-4-tricyclo(6.2.1.01,5)undec-5-enyl)amino)benzoic acid |
| RefChem:112956 |
| SCHEMBL30139360 |
| CHEBI:213385 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6827 | 68.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4781 | 47.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein inhibitior | - | 0.7307 | 73.07% |
| P-glycoprotein substrate | - | 0.6067 | 60.67% |
| CYP3A4 substrate | + | 0.5551 | 55.51% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.9328 | 93.28% |
| CYP2C9 inhibition | - | 0.5396 | 53.96% |
| CYP2C19 inhibition | + | 0.5301 | 53.01% |
| CYP2D6 inhibition | - | 0.8100 | 81.00% |
| CYP1A2 inhibition | + | 0.5218 | 52.18% |
| CYP2C8 inhibition | + | 0.6508 | 65.08% |
| CYP inhibitory promiscuity | + | 0.7212 | 72.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.7198 | 71.98% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7761 | 77.61% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5694 | 56.94% |
| skin sensitisation | - | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4664 | 46.64% |
| Acute Oral Toxicity (c) | III | 0.6252 | 62.52% |
| Estrogen receptor binding | + | 0.6716 | 67.16% |
| Androgen receptor binding | + | 0.5887 | 58.87% |
| Thyroid receptor binding | + | 0.7769 | 77.69% |
| Glucocorticoid receptor binding | + | 0.6704 | 67.04% |
| Aromatase binding | + | 0.7406 | 74.06% |
| PPAR gamma | + | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.8674 | 86.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 95.90% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.42% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.09% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.93% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.23% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 89.24% | 97.50% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 89.03% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.31% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.07% | 91.11% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.75% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
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 | 139590600 |
| LOTUS | LTS0258189 |
| wikiData | Q105001713 |