Geodiamolide O
| Internal ID | d44ab789-deae-4c95-bc43-22386a245013 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12S,14E,16R,18S)-6-[(4-hydroxy-3-iodophenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-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)CO)C)CC2=CC(=C(C=C2)O)I)C)C |
| SMILES (Isomeric) | C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)CO)C)CC2=CC(=C(C=C2)O)I)C)C |
| InChI | InChI=1S/C28H40IN3O7/c1-15-9-16(2)11-18(4)39-28(38)19(5)30-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)22(14-33)31-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,36)(H,31,35)/b15-9+/t16-,17-,18-,19-,22-,23+/m0/s1 |
| InChI Key | OZGGBCWQMMSVKW-NRVAOJETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40IN3O7 |
| Molecular Weight | 657.50 g/mol |
| Exact Mass | 657.19110 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9015 | 90.15% |
| Caco-2 | - | 0.7944 | 79.44% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5163 | 51.63% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.7863 | 78.63% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8634 | 86.34% |
| P-glycoprotein inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein substrate | + | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.7182 | 71.82% |
| CYP2C9 inhibition | - | 0.8531 | 85.31% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | + | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5359 | 53.59% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4292 | 42.92% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6418 | 64.18% |
| Acute Oral Toxicity (c) | III | 0.5875 | 58.75% |
| Estrogen receptor binding | + | 0.7065 | 70.65% |
| Androgen receptor binding | + | 0.7233 | 72.33% |
| Thyroid receptor binding | + | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | + | 0.7653 | 76.53% |
| Aromatase binding | - | 0.4932 | 49.32% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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 | 98.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.95% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.61% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.31% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.24% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.77% | 93.65% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.67% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.85% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.08% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.22% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.45% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.78% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10628110 |
| LOTUS | LTS0095302 |
| wikiData | Q105203771 |