Lamesticumin F
| Internal ID | 8b0bb052-27ed-4d74-bfea-f99f29e50be2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(=O)CCC2(C1CCC=C(C)CCC=C(C)CCC(C(C)(C)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)(CCC(=O)C2(C)C)C |
| InChI | InChI=1S/C30H50O3/c1-21(11-9-12-22(2)15-18-27(32)29(6,7)33)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,16,24-25,27,32-33H,9-11,14-15,17-20H2,1-8H3/b21-13+,22-12+/t24-,25-,27+,30+/m0/s1 |
| InChI Key | RYDUWPYFQUMUJP-JAKYJIPASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEBI:67479 |
| (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one |
| (4aR,5S,8aR)-5-((3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl)-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one |
| (4aR,5S,8aR)-5-((3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl)-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| RefChem:152183 |
| CHEMBL1782134 |
| Q27135947 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5639 | 56.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9753 | 97.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | + | 0.6816 | 68.16% |
| P-glycoprotein substrate | - | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.7059 | 70.59% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | - | 0.8634 | 86.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6726 | 67.26% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | + | 0.5439 | 54.39% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7774 | 77.74% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.4915 | 49.15% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7120 | 71.20% |
| Acute Oral Toxicity (c) | III | 0.7034 | 70.34% |
| Estrogen receptor binding | + | 0.7426 | 74.26% |
| Androgen receptor binding | + | 0.5356 | 53.56% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.7602 | 76.02% |
| Aromatase binding | + | 0.6090 | 60.90% |
| PPAR gamma | + | 0.6551 | 65.51% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.18% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.53% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.17% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.97% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.98% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355790 |
| LOTUS | LTS0213541 |
| wikiData | Q27135947 |