Hamigeran L
| Internal ID | 40df35f4-5062-411e-8627-ec5e5fee85e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 3-bromo-6-[(1S,2S,5R)-2-(carboxymethyl)-2-methyl-5-propan-2-ylcyclopentyl]-2-hydroxy-4-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25BrO5/c1-9(2)11-5-6-19(4,8-13(21)22)15(11)12-7-10(3)16(20)17(23)14(12)18(24)25/h7,9,11,15,23H,5-6,8H2,1-4H3,(H,21,22)(H,24,25)/t11-,15-,19+/m1/s1 |
| InChI Key | ZOSSDTMJKVYMOL-VWCVUJCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25BrO5 |
| Molecular Weight | 413.30 g/mol |
| Exact Mass | 412.08854 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8194 | 81.94% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.7160 | 71.60% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 0.6201 | 62.01% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.7862 | 78.62% |
| CYP2C9 inhibition | - | 0.5358 | 53.58% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8065 | 80.65% |
| CYP2C8 inhibition | + | 0.5198 | 51.98% |
| CYP inhibitory promiscuity | - | 0.8462 | 84.62% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7049 | 70.49% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.6949 | 69.49% |
| Skin irritation | - | 0.6553 | 65.53% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7323 | 73.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9289 | 92.89% |
| Acute Oral Toxicity (c) | III | 0.4057 | 40.57% |
| Estrogen receptor binding | - | 0.5385 | 53.85% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | - | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | - | 0.6294 | 62.94% |
| PPAR gamma | + | 0.5391 | 53.91% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.99% | 93.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.24% | 99.15% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 90.05% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.64% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.21% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.95% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.71% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.39% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.97% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.29% | 89.34% |
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 | 72722645 |
| LOTUS | LTS0176202 |
| wikiData | Q77500392 |