Lobophytumin C
| Internal ID | 7ad60f79-b044-4045-8f5d-4ac1cd66f6e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| SMILES (Canonical) | CC(=CCCC(=C)C1CCC2(CCCC(=C)C2C1)C)C |
| SMILES (Isomeric) | CC(=CCCC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C)C |
| InChI | InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1 |
| InChI Key | LOGCGPRBNXVHDX-ZCNNSNEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:69561 |
| (4aS,7S,8aR)-4a-methyl-7-(6-methylhepta-1,5-dien-2-yl)-1-methylidenedecahydronaphthalene |
| RefChem:153902 |
| (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| CHEMBL1835376 |
| BDBM50535807 |
| Q27137904 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8117 | 81.17% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6051 | 60.51% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4828 | 48.28% |
| P-glycoprotein inhibitior | - | 0.7848 | 78.48% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8227 | 82.27% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.7920 | 79.20% |
| CYP2C8 inhibition | - | 0.6986 | 69.86% |
| CYP inhibitory promiscuity | - | 0.5069 | 50.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4945 | 49.45% |
| Eye corrosion | - | 0.9231 | 92.31% |
| Eye irritation | + | 0.5470 | 54.70% |
| Skin irritation | - | 0.6443 | 64.43% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3773 | 37.73% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | + | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7988 | 79.88% |
| Acute Oral Toxicity (c) | III | 0.8470 | 84.70% |
| Estrogen receptor binding | - | 0.7193 | 71.93% |
| Androgen receptor binding | - | 0.5647 | 56.47% |
| Thyroid receptor binding | - | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.6681 | 66.81% |
| Aromatase binding | - | 0.7036 | 70.36% |
| PPAR gamma | + | 0.5609 | 56.09% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.33% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.02% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.71% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.36% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.84% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.25% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.23% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.05% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.54% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.12% | 100.00% |
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 | 56598867 |
| LOTUS | LTS0161208 |
| wikiData | Q27137904 |