Geomycin C
| Internal ID | f3bab7f4-08de-4eeb-98da-3a80688d9f67 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl (2R)-4-[2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoyl]oxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28O14/c1-15-7-21(37)27(22(8-15)46-29-19(31(39)44-5)11-17(35)13-25(29)42-3)33(41)47-23-9-16(2)10-24-28(23)30(38)34(48-24)20(32(40)45-6)12-18(36)14-26(34)43-4/h7-14,35,37H,1-6H3/t34-/m1/s1 |
| InChI Key | GNHQZFDQZNRWBS-UUWRZZSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H28O14 |
| Molecular Weight | 660.60 g/mol |
| Exact Mass | 660.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL507180 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.8122 | 81.22% |
| OATP1B3 inhibitior | + | 0.8489 | 84.89% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.8759 | 87.59% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.6452 | 64.52% |
| CYP2C9 inhibition | - | 0.6176 | 61.76% |
| CYP2C19 inhibition | - | 0.6439 | 64.39% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.6089 | 60.89% |
| CYP2C8 inhibition | + | 0.8416 | 84.16% |
| CYP inhibitory promiscuity | + | 0.7038 | 70.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8578 | 85.78% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7149 | 71.49% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5979 | 59.79% |
| skin sensitisation | - | 0.7852 | 78.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.9045 | 90.45% |
| Acute Oral Toxicity (c) | III | 0.3908 | 39.08% |
| Estrogen receptor binding | + | 0.8137 | 81.37% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.6409 | 64.09% |
| Glucocorticoid receptor binding | + | 0.8593 | 85.93% |
| Aromatase binding | + | 0.6642 | 66.42% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.6971 | 69.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5280 | 52.80% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.86% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.80% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.88% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.36% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.19% | 94.80% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.88% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.09% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.92% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.22% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.19% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.13% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.99% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.07% | 96.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.14% | 82.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.07% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 81.50% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.04% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25111485 |
| LOTUS | LTS0049416 |
| wikiData | Q77566081 |