4-Amino-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
| Internal ID | e892bb28-2938-4afb-9598-6d58777e0279 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids |
| IUPAC Name | 4-amino-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)N)C)C)C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)N)C)C)C)C)C)C)C)C |
| InChI | InChI=1S/C47H71NO2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35H,10-16,18,20,22,24,26,28,30,32,48H2,1-9H3,(H,49,50) |
| InChI Key | YEIDXNITOOCRSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H71NO2 |
| Molecular Weight | 682.10 g/mol |
| Exact Mass | 681.54848051 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 15.70 |
| Atomic LogP (AlogP) | 14.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.8191 | 81.91% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5058 | 50.58% |
| OATP2B1 inhibitior | - | 0.7106 | 71.06% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.9066 | 90.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.7783 | 77.83% |
| P-glycoprotein substrate | - | 0.8334 | 83.34% |
| CYP3A4 substrate | - | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | + | 0.5056 | 50.56% |
| CYP2C9 inhibition | - | 0.7245 | 72.45% |
| CYP2C19 inhibition | - | 0.7685 | 76.85% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.5595 | 55.95% |
| CYP2C8 inhibition | - | 0.7199 | 71.99% |
| CYP inhibitory promiscuity | - | 0.6225 | 62.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6755 | 67.55% |
| Carcinogenicity (trinary) | Non-required | 0.6054 | 60.54% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7376 | 73.76% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.7065 | 70.65% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6641 | 66.41% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.6264 | 62.64% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.5448 | 54.48% |
| Thyroid receptor binding | - | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | - | 0.5389 | 53.89% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7752 | 77.52% |
| 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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.71% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.26% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.14% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.12% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.37% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.89% | 96.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.96% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 550440 |
| LOTUS | LTS0097105 |
| wikiData | Q105347254 |