Luffariolide H
| Internal ID | 1dd439f3-2ce1-46c2-8ed0-8a5a2ec92864 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-hydroxy-3-[(2R)-6-methoxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21?,22-,24?,25?/m1/s1 |
| InChI Key | ROWRTPPXNRLNTJ-HNWCXRNUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38O5 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 2-hydroxy-3-((2R)-6-methoxy-5-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl)-3,6-dihydro-2H-pyran-2-yl)-2H-furan-5-one |
| 2-Hydroxy-3-[(2R)-6-methoxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one |
| RefChem:154261 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | - | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8575 | 85.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | - | 0.2355 | 23.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9262 | 92.62% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | + | 0.5513 | 55.13% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.7724 | 77.24% |
| CYP2C9 inhibition | - | 0.7597 | 75.97% |
| CYP2C19 inhibition | - | 0.7608 | 76.08% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8573 | 85.73% |
| CYP2C8 inhibition | + | 0.6178 | 61.78% |
| CYP inhibitory promiscuity | - | 0.6381 | 63.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.6077 | 60.77% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7803 | 78.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | I | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.5683 | 56.83% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.6287 | 62.87% |
| Aromatase binding | + | 0.5338 | 53.38% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.7139 | 71.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 97.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.76% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.08% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.44% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.04% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.25% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.00% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.47% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11059070 |
| LOTUS | LTS0251308 |
| wikiData | Q105256248 |