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Epelmycin 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 a8ce0e19-dfaa-475e-8be8-4e717d5c52ad
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl 4-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
SMILES (Isomeric) CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
InChI InChI=1S/C42H51NO16/c1-8-42(51)15-25(29-30(33(42)40(50)52-7)37(49)31-32(36(29)48)35(47)28-19(34(31)46)10-9-11-21(28)44)57-26-12-20(43(5)6)38(17(3)53-26)58-27-14-23-39(18(4)54-27)59-41-24(56-23)13-22(45)16(2)55-41/h9-11,16-18,20,23-27,33,38-39,41,44,48-49,51H,8,12-15H2,1-7H3
InChI Key DKXGZTHFCJJLIP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H51NO16
Molecular Weight 825.80 g/mol
Exact Mass 825.32078454 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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107807-24-9
methyl 4-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
1-Naphthacenecarboxylic-acid, 4-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulosyl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3

2D Structure

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2D Structure of Epelmycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8271 82.71%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4443 44.43%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9514 95.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6969 69.69%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.8606 86.06%
CYP3A4 substrate + 0.7456 74.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.7738 77.38%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.8152 81.52%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6193 61.93%
CYP inhibitory promiscuity - 0.8394 83.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5668 56.68%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.8089 80.89%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis + 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4819 48.19%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5933 59.33%
Acute Oral Toxicity (c) II 0.5336 53.36%
Estrogen receptor binding + 0.8733 87.33%
Androgen receptor binding + 0.8178 81.78%
Thyroid receptor binding + 0.5203 52.03%
Glucocorticoid receptor binding + 0.8522 85.22%
Aromatase binding + 0.7973 79.73%
PPAR gamma + 0.8146 81.46%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9077 90.77%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.93% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.38% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.95% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.17% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.42% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.57% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.56% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.24% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.20% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.00% 96.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.35% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.66% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.66% 97.79%
CHEMBL261 P00915 Carbonic anhydrase I 83.38% 96.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.85% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.59% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.18% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.40% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.16% 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 176066
LOTUS LTS0100935
wikiData Q103818480