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Elloramycin

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 c8ad7485-d705-4154-b220-a39b8a5df677
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)C5(C(=O)C=C(C(C5(C4=O)O)O)OC)OC)OC)OC)OC
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC
InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1
InChI Key OYEXGNNKRQPUBW-FJYHMNRNSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O15
Molecular Weight 660.60 g/mol
Exact Mass 660.20542044 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-((2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-7H-tetracene-2-carboxylate
RefChem:920898
Elloramycin A
97218-42-3
CHEMBL1957887
C12381
methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate
orb3024764
SCHEMBL30120600
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Elloramycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9279 92.79%
Caco-2 - 0.8218 82.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6531 65.31%
OATP2B1 inhibitior - 0.5591 55.91%
OATP1B1 inhibitior + 0.7743 77.43%
OATP1B3 inhibitior + 0.9568 95.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8405 84.05%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.7319 73.19%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition - 0.8127 81.27%
CYP2C9 inhibition - 0.9529 95.29%
CYP2C19 inhibition - 0.7912 79.12%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.7170 71.70%
CYP2C8 inhibition + 0.7202 72.02%
CYP inhibitory promiscuity - 0.7675 76.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4486 44.86%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7240 72.40%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6115 61.15%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7417 74.17%
Acute Oral Toxicity (c) III 0.4537 45.37%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding + 0.5623 56.23%
Glucocorticoid receptor binding + 0.7431 74.31%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.6712 67.12%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9857 98.57%

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 98.08% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.29% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.30% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.42% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 87.52% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.91% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.53% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.31% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.79% 92.94%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.20% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 82.15% 91.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.10% 85.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.05% 86.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.63% 96.90%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.11% 92.38%

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 10009567
LOTUS LTS0007566
wikiData Q27105081