Geodiamolide A
| Internal ID | fc84cf3c-e445-479c-aa64-8725cff6a9c7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=CC(=C(C=C2)O)I)C)C |
| SMILES (Isomeric) | CC/1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(C/C(=C1)/C)C)C)C)CC2=CC(=C(C=C2)O)I)C)C |
| InChI | InChI=1S/C28H40IN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10- |
| InChI Key | QMYRWKWZINECMT-GDNBJRDFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40IN3O6 |
| Molecular Weight | 641.50 g/mol |
| Exact Mass | 641.19618 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| NSC682308 |
| CHEMBL1974543 |
| NSC-682308 |
| L-Alanine,4,6-trimethyl-1-oxo-4- nonenyl)-L-alanyl]-3-iodo-N-methyl-D-tyrosyl]-, .pi.-lactone, [2S-(2R*,4E,6S*,8R*)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8938 | 89.38% |
| Caco-2 | - | 0.7652 | 76.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4778 | 47.78% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.7940 | 79.40% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.8604 | 86.04% |
| P-glycoprotein inhibitior | + | 0.7156 | 71.56% |
| P-glycoprotein substrate | + | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.6485 | 64.85% |
| CYP2C9 inhibition | - | 0.7954 | 79.54% |
| CYP2C19 inhibition | - | 0.7142 | 71.42% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.8143 | 81.43% |
| CYP2C8 inhibition | + | 0.6356 | 63.56% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7375 | 73.75% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9479 | 94.79% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6640 | 66.40% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.5956 | 59.56% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.7390 | 73.90% |
| Thyroid receptor binding | + | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 98.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.35% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.53% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.47% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.04% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.62% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.03% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.92% | 90.08% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.35% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.39% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5469060 |
| LOTUS | LTS0106418 |
| wikiData | Q105224254 |