Rel-Gemmacolide T
| Internal ID | df90242d-8d35-43e0-92d0-d8651edd2b86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10R,12S,13S,14S,16R,17R)-2,10,12,14-tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-16-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(CC(C(=C)C2Cl)OC(=O)C)OC(=O)C)(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](C[C@H](C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C33H45ClO14/c1-14(2)10-25(39)47-24-12-23(45-19(7)37)31(9)22(44-18(6)36)11-21(43-17(5)35)15(3)26(34)28-33(41,16(4)30(40)48-28)29(46-20(8)38)27(31)32(24)13-42-32/h14,16,21-24,26-29,41H,3,10-13H2,1-2,4-9H3/t16-,21+,22-,23-,24+,26-,27+,28-,29-,31-,32+,33-/m0/s1 |
| InChI Key | HDIXQOJAQROSDV-GPEVJIPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H45ClO14 |
| Molecular Weight | 701.20 g/mol |
| Exact Mass | 700.2497838 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL2043334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.8278 | 82.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.8570 | 85.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8646 | 86.46% |
| P-glycoprotein inhibitior | + | 0.7948 | 79.48% |
| P-glycoprotein substrate | + | 0.6742 | 67.42% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.7535 | 75.35% |
| CYP2C9 inhibition | - | 0.8031 | 80.31% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.7553 | 75.53% |
| CYP2C8 inhibition | + | 0.5788 | 57.88% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7782 | 77.82% |
| Carcinogenicity (trinary) | Non-required | 0.4343 | 43.43% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.6377 | 63.77% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4565 | 45.65% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.7389 | 73.89% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6409 | 64.09% |
| Acute Oral Toxicity (c) | III | 0.4009 | 40.09% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.6896 | 68.96% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.7426 | 74.26% |
| Aromatase binding | + | 0.7134 | 71.34% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.5968 | 59.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.63% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.73% | 89.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.46% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.04% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.24% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.90% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.44% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.12% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.93% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 66575025 |
| LOTUS | LTS0206458 |
| wikiData | Q105026378 |