Lamesticumin C
| Internal ID | f4231a34-2992-47d2-817b-fe7f2f0a2889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,8aR)-4-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione |
| SMILES (Canonical) | CC1=C(C2(CCC(=O)C(C2CC1=O)(C)C)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C |
| SMILES (Isomeric) | CC1=C([C@]2(CCC(=O)C([C@@H]2CC1=O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C |
| 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/h20,23-25,32H,1,9-17H2,2-8H3/t20-,23-,24-,25-,29+,30+/m0/s1 |
| InChI Key | DJHULNDUQFBXME-DVMOUVJLSA-N |
| Popularity | 1 reference 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 | 5.70 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:67476 |
| (4aS,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-4,4a,8,8a-tetrahydronaphthalene-2,7(1H,3H)-dione |
| (4aS,8aR)-4-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl)-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione |
| (4aS,8aR)-4-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione |
| (4aS,8aR)-5-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)ethyl)-1,1,4a,6-tetramethyl-4,4a,8,8a-tetrahydronaphthalene-2,7(1H,3H)-dione |
| RefChem:152180 |
| CHEMBL1782131 |
| Q27135944 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5514 | 55.14% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9000 | 90.00% |
| P-glycoprotein inhibitior | - | 0.4821 | 48.21% |
| P-glycoprotein substrate | - | 0.7204 | 72.04% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.9544 | 95.44% |
| CYP2C8 inhibition | - | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6656 | 66.56% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | + | 0.5598 | 55.98% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4669 | 46.69% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | + | 0.5449 | 54.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.7541 | 75.41% |
| Estrogen receptor binding | + | 0.5977 | 59.77% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.7487 | 74.87% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 98.27% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.64% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.50% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.05% | 99.43% |
| CHEMBL240 | Q12809 | HERG | 80.92% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53262849 |
| LOTUS | LTS0182799 |
| wikiData | Q27135944 |