Lamesticumin D
| Internal ID | 10e5bd70-d51d-4ceb-a711-74a12ae2bea1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,7R,8aR)-5-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-7-hydroxy-1,1,4a,6-tetramethyl-4,7,8,8a-tetrahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,22-24,31H,1,9-17H2,2-8H3/t20-,22+,23-,24-,29+,30+/m0/s1 |
| InChI Key | MGVFDWIGIYHFIO-CKQYGLACSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:67477 |
| CHEMBL1782132 |
| Q27135945 |
| (4aS,7R,8aR)-7-hydroxy-1,1,4a,6-tetramethyl-5-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxodecahydronaphthalen-1-yl]ethyl}-3,4,4a,7,8,8a-hexahydronaphthalen-2(1H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.4883 | 48.83% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7774 | 77.74% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7237 | 72.37% |
| P-glycoprotein inhibitior | + | 0.5717 | 57.17% |
| P-glycoprotein substrate | - | 0.7039 | 70.39% |
| CYP3A4 substrate | + | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.5141 | 51.41% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.9361 | 93.61% |
| CYP2C8 inhibition | + | 0.4487 | 44.87% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8581 | 85.81% |
| Skin irritation | + | 0.6074 | 60.74% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | + | 0.5503 | 55.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6840 | 68.40% |
| Acute Oral Toxicity (c) | III | 0.8293 | 82.93% |
| Estrogen receptor binding | + | 0.6336 | 63.36% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | + | 0.6635 | 66.35% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.7578 | 75.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.01% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.89% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.59% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.12% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.81% | 82.69% |
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 | 53355686 |
| LOTUS | LTS0093504 |
| wikiData | Q27135945 |