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Geomycin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 206d8004-036c-47af-9911-fb0c302c9821
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name 2-hydroxy-6-[4-[2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoyl]oxy-2-methoxy-6-methoxycarbonylphenoxy]-4-methylbenzoic acid
SMILES (Canonical) CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)OC(=O)C3=C(C=C(C=C3OC4=C(C=C(C=C4OC)O)C(=O)OC)C)O)C(=O)OC)C(=O)O)O
SMILES (Isomeric) CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)OC(=O)C3=C(C=C(C=C3OC4=C(C=C(C=C4OC)O)C(=O)OC)C)O)C(=O)OC)C(=O)O)O
InChI InChI=1S/C34H30O15/c1-15-7-21(36)27(31(38)39)23(9-15)48-30-20(33(41)46-6)13-18(14-26(30)44-4)47-34(42)28-22(37)8-16(2)10-24(28)49-29-19(32(40)45-5)11-17(35)12-25(29)43-3/h7-14,35-37H,1-6H3,(H,38,39)
InChI Key ZHHOOIJQRTVLKW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H30O15
Molecular Weight 678.60 g/mol
Exact Mass 678.15847025 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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2-hydroxy-6-[4-[2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoyl]oxy-2-methoxy-6-methoxycarbonylphenoxy]-4-methylbenzoic acid
2-Hydroxy-6-(4-(2-hydroxy-6-(4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoyloxy)-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoate
2-hydroxy-6-(4-(2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoyl)oxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
2-Hydroxy-6-(4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoate
RefChem:142935
1058705-08-0
CHEMBL507425
SCHEMBL30389358
CHEBI:214854

2D Structure

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2D Structure of Geomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8018 80.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7691 76.91%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.9012 90.12%
OATP1B3 inhibitior - 0.5745 57.45%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.8725 87.25%
P-glycoprotein substrate - 0.7660 76.60%
CYP3A4 substrate + 0.5564 55.64%
CYP2C9 substrate - 0.6050 60.50%
CYP2D6 substrate - 0.8893 88.93%
CYP3A4 inhibition - 0.8570 85.70%
CYP2C9 inhibition - 0.7932 79.32%
CYP2C19 inhibition - 0.8990 89.90%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.7072 70.72%
CYP2C8 inhibition + 0.7871 78.71%
CYP inhibitory promiscuity - 0.7666 76.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7608 76.08%
Carcinogenicity (trinary) Non-required 0.6965 69.65%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8668 86.68%
Skin irritation - 0.8062 80.62%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8321 83.21%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5867 58.67%
skin sensitisation - 0.9261 92.61%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6503 65.03%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.8773 87.73%
Acute Oral Toxicity (c) II 0.4286 42.86%
Estrogen receptor binding + 0.8274 82.74%
Androgen receptor binding + 0.5830 58.30%
Thyroid receptor binding + 0.6430 64.30%
Glucocorticoid receptor binding + 0.8108 81.08%
Aromatase binding + 0.5867 58.67%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.7603 76.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9826 98.26%

Targets

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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 93.14% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.66% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.97% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.95% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.64% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.12% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.96% 95.50%
CHEMBL2535 P11166 Glucose transporter 88.93% 98.75%
CHEMBL3194 P02766 Transthyretin 88.10% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.94% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.78% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.92% 94.00%
CHEMBL1255126 O15151 Protein Mdm4 83.87% 90.20%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.52% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.68% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.98% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 25058110
LOTUS LTS0142506
wikiData Q77562056