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Auramycin G

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 04f45cb1-367e-4732-a3d5-9467a53c3e3e
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2S,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H53NO14/c1-18-25(43)11-13-29(51-18)54-27-12-14-30(52-19(27)2)56-39-20(3)53-31(16-24(39)42(5)6)55-28-17-41(4,49)35(40(48)50-7)22-15-23-34(38(47)33(22)28)37(46)32-21(36(23)45)9-8-10-26(32)44/h8-10,15,18-20,24-25,27-31,35,39,43-44,47,49H,11-14,16-17H2,1-7H3/t18-,19-,20+,24+,25+,27+,28-,29+,30-,31-,35+,39-,41+/m1/s1
InChI Key BZIVYVVGTVHFSZ-QKDQJIPYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H53NO14
Molecular Weight 783.90 g/mol
Exact Mass 783.34660536 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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RefChem:916481
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-2-methyl-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2alpha,5beta(2R*,5R*,6R*),6beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
83753-73-5
CHEBI:223198
methyl (1R,2S,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

2D Structure

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2D Structure of Auramycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7794 77.94%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3947 39.47%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5679 56.79%
BSEP inhibitior + 0.7771 77.71%
P-glycoprotein inhibitior + 0.7555 75.55%
P-glycoprotein substrate + 0.8564 85.64%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.7908 79.08%
CYP2C9 inhibition - 0.8785 87.85%
CYP2C19 inhibition - 0.8722 87.22%
CYP2D6 inhibition - 0.8142 81.42%
CYP1A2 inhibition - 0.5100 51.00%
CYP2C8 inhibition + 0.6274 62.74%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5514 55.14%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7897 78.97%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis + 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4082 40.82%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.7282 72.82%
skin sensitisation - 0.8909 89.09%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5912 59.12%
Acute Oral Toxicity (c) II 0.4556 45.56%
Estrogen receptor binding + 0.8670 86.70%
Androgen receptor binding + 0.8245 82.45%
Thyroid receptor binding + 0.5303 53.03%
Glucocorticoid receptor binding + 0.8204 82.04%
Aromatase binding + 0.7652 76.52%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.6964 69.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9115 91.15%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.64% 96.38%
CHEMBL2581 P07339 Cathepsin D 99.28% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.25% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.59% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.11% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.76% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.05% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 92.01% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.64% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 90.99% 95.93%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.47% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.19% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.47% 100.00%
CHEMBL205 P00918 Carbonic anhydrase II 87.59% 98.44%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.48% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.02% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.48% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.84% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.64% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.42% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.87% 93.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.75% 85.11%
CHEMBL4208 P20618 Proteasome component C5 83.50% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.36% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.05% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.76% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.43% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.79% 93.03%
CHEMBL2535 P11166 Glucose transporter 80.77% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.76% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 80.44% 91.49%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.33% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.28% 99.17%
CHEMBL4530 P00488 Coagulation factor XIII 80.10% 96.00%

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 139589070
LOTUS LTS0245003
wikiData Q104950484