Geomycin A
| Internal ID | d65fbaa6-c7db-4d8c-bee8-e533af66468d |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-(3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)-3-methoxy-5-methoxycarbonylphenyl] 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H32O15/c1-16-8-22(37)28(34(41)47-7)24(10-16)49-31-21(33(40)46-6)14-19(15-27(31)44-4)48-35(42)29-23(38)9-17(2)11-25(29)50-30-20(32(39)45-5)12-18(36)13-26(30)43-3/h8-15,36-38H,1-7H3 |
| InChI Key | IVXIKZPNFFNFSO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H32O15 |
| Molecular Weight | 692.60 g/mol |
| Exact Mass | 692.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL501396 |
| [4-(3-hydroxy-2-methoxycarbonyl-5-methyl-phenoxy)-3-methoxy-5-methoxycarbonyl-phenyl] 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.8118 | 81.18% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8704 | 87.04% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | - | 0.4404 | 44.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.8745 | 87.45% |
| P-glycoprotein substrate | - | 0.7604 | 76.04% |
| CYP3A4 substrate | + | 0.5732 | 57.32% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.9359 | 93.59% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6426 | 64.26% |
| CYP2C8 inhibition | + | 0.7667 | 76.67% |
| CYP inhibitory promiscuity | - | 0.8360 | 83.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8734 | 87.34% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8098 | 80.98% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5617 | 56.17% |
| skin sensitisation | - | 0.9537 | 95.37% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8313 | 83.13% |
| Acute Oral Toxicity (c) | II | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.8444 | 84.44% |
| Androgen receptor binding | + | 0.5830 | 58.30% |
| Thyroid receptor binding | + | 0.6286 | 62.86% |
| Glucocorticoid receptor binding | + | 0.8246 | 82.46% |
| Aromatase binding | + | 0.6119 | 61.19% |
| PPAR gamma | + | 0.7281 | 72.81% |
| Honey bee toxicity | - | 0.7585 | 75.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.07% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.83% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.71% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.63% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.31% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.14% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.46% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.05% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.25% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 25111484 |
| LOTUS | LTS0258036 |
| wikiData | Q77497481 |