Geodiamolide G
| Internal ID | 711f0ab1-5259-4248-884e-806cd7c125a1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12S,16R,18S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,16,18-hexamethyl-14-methylidene-1-oxa-4,7,10-triazacyclooctadecane-2,5,8,11,15-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38IN3O7/c1-14-10-16(3)25(35)30-18(5)27(37)32(7)22(13-20-8-9-23(33)21(29)12-20)26(36)31-19(6)28(38)39-17(4)11-15(2)24(14)34/h8-9,12,15-19,22,33H,1,10-11,13H2,2-7H3,(H,30,35)(H,31,36)/t15-,16+,17+,18+,19+,22-/m1/s1 |
| InChI Key | JGALXBSQYGEYPE-BFGKGAQZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H38IN3O7 |
| Molecular Weight | 655.50 g/mol |
| Exact Mass | 655.17545 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL494857 |
| SCHEMBL2971151 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8767 | 87.67% |
| Caco-2 | - | 0.7959 | 79.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4642 | 46.42% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.7659 | 76.59% |
| P-glycoprotein inhibitior | + | 0.7019 | 70.19% |
| P-glycoprotein substrate | + | 0.6657 | 66.57% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | + | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | + | 0.5083 | 50.83% |
| CYP2C9 inhibition | - | 0.7813 | 78.13% |
| CYP2C19 inhibition | - | 0.7000 | 70.00% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.7993 | 79.93% |
| CYP2C8 inhibition | + | 0.6140 | 61.40% |
| CYP inhibitory promiscuity | - | 0.8679 | 86.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7375 | 73.75% |
| Carcinogenicity (trinary) | Non-required | 0.5557 | 55.57% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3994 | 39.94% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7576 | 75.76% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | + | 0.6871 | 68.71% |
| Androgen receptor binding | + | 0.7078 | 70.78% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.7350 | 73.50% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.7255 | 72.55% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.51% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.54% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.29% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.88% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.16% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.73% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.24% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.57% | 98.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10258764 |
| LOTUS | LTS0124223 |
| wikiData | Q105127163 |