Lamesticumin A
| Internal ID | bcbbbfff-b706-4d66-a46e-40e598fcbbb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| SMILES (Canonical) | CC1=CCC(C(C1CCC2C(=C)CCC(C2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C |
| SMILES (Isomeric) | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C |
| InChI | InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1 |
| InChI Key | WWMHSLBXALTJEY-YTASFOGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 7.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| CHEBI:67473 |
| CHEMBL1782129 |
| Q27135941 |
| rel-3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.6576 | 65.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8771 | 87.71% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | - | 0.2920 | 29.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9081 | 90.81% |
| P-glycoprotein inhibitior | + | 0.6110 | 61.10% |
| P-glycoprotein substrate | + | 0.5644 | 56.44% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.6338 | 63.38% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.8456 | 84.56% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.9071 | 90.71% |
| CYP2C8 inhibition | + | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.7370 | 73.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.6650 | 66.50% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4922 | 49.22% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | + | 0.5125 | 51.25% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5725 | 57.25% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.6459 | 64.59% |
| Estrogen receptor binding | + | 0.7010 | 70.10% |
| Androgen receptor binding | + | 0.6072 | 60.72% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.7725 | 77.25% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.6399 | 63.99% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.18% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.38% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.98% | 97.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.56% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.17% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53262846 |
| LOTUS | LTS0165844 |
| wikiData | Q27135941 |