isogeoditin B
| Internal ID | b47beffe-e567-4875-bb34-a43d163bc8ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8Z)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate |
| SMILES (Canonical) | CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)OC(=O)C)C)C)C=CC=C(C)C(=O)C=CC(=O)C |
| SMILES (Isomeric) | C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)C)/C=C/C=C(\C)/C(=O)/C=C\C(=O)C |
| InChI | InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12-,19-10+,28-20+/t25-,26-,27-,30-,31-/m0/s1 |
| InChI Key | CDPPOXOHMOXLAH-IRQGZCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H42O5 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL519808 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.7146 | 71.46% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8106 | 81.06% |
| OATP1B3 inhibitior | + | 0.8624 | 86.24% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9893 | 98.93% |
| P-glycoprotein inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein substrate | - | 0.7522 | 75.22% |
| CYP3A4 substrate | + | 0.7114 | 71.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.7414 | 74.14% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9298 | 92.98% |
| CYP2C8 inhibition | + | 0.4686 | 46.86% |
| CYP inhibitory promiscuity | - | 0.8575 | 85.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | + | 0.5911 | 59.11% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8944 | 89.44% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6657 | 66.57% |
| skin sensitisation | - | 0.5341 | 53.41% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.7713 | 77.13% |
| Estrogen receptor binding | + | 0.8570 | 85.70% |
| Androgen receptor binding | + | 0.5769 | 57.69% |
| Thyroid receptor binding | + | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | + | 0.8387 | 83.87% |
| Aromatase binding | + | 0.7905 | 79.05% |
| PPAR gamma | + | 0.7491 | 74.91% |
| Honey bee toxicity | - | 0.7095 | 70.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 93.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.09% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.81% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.61% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.03% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21574217 |
| LOTUS | LTS0052703 |
| wikiData | Q104954984 |