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methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

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 42687fce-52e0-4d1b-b4a9-4e4f291b7845
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H50O15/c1-6-40(48)16-25(30-31(34(40)39(47)49-5)38(46)32-33(37(30)45)36(44)29-20(35(32)43)8-7-9-22(29)42)55-28-15-12-24(19(4)52-28)54-27-14-11-23(18(3)51-27)53-26-13-10-21(41)17(2)50-26/h7-9,17-19,21,23-28,34,41-42,45-46,48H,6,10-16H2,1-5H3
InChI Key VDCIZHNJZDCCAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O15
Molecular Weight 770.80 g/mol
Exact Mass 770.31497088 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9218 92.18%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.7256 72.56%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior - 0.2668 26.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8235 82.35%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8106 81.06%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 0.6289 62.89%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.9309 93.09%
CYP2C9 inhibition - 0.9310 93.10%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9520 95.20%
CYP1A2 inhibition - 0.7200 72.00%
CYP2C8 inhibition + 0.5054 50.54%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6641 66.41%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7529 75.29%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis + 0.9146 91.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4945 49.45%
Micronuclear - 0.7041 70.41%
Hepatotoxicity + 0.5346 53.46%
skin sensitisation - 0.9153 91.53%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5494 54.94%
Acute Oral Toxicity (c) II 0.4559 45.59%
Estrogen receptor binding + 0.8789 87.89%
Androgen receptor binding + 0.8045 80.45%
Thyroid receptor binding - 0.5234 52.34%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.7386 73.86%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.7886 78.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9518 95.18%

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 99.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.79% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.50% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.18% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.75% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.29% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.05% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.48% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.28% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.96% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.96% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.71% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.54% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.91% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.81% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.97% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 81.88% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.94% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.39% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.07% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163053330
LOTUS LTS0219520
wikiData Q104199243