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methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[4-hydroxy-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 c0a84143-a718-49e0-abd2-944247b2c2d1
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[4-hydroxy-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) CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
SMILES (Isomeric) CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
InChI InChI=1S/C40H50O16/c1-6-40(49)15-24(29-30(33(40)39(48)50-5)37(47)31-32(36(29)46)35(45)28-19(34(31)44)8-7-9-21(28)42)55-25-13-11-23(17(3)52-25)54-27-14-22(43)38(18(4)53-27)56-26-12-10-20(41)16(2)51-26/h7-9,16-18,20,22-27,33,38,41-43,46-47,49H,6,10-15H2,1-5H3
InChI Key WVOQDSHZOGQTQR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O16
Molecular Weight 786.80 g/mol
Exact Mass 786.30988550 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 16
H-Bond Donor 6
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-[4-hydroxy-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 - 0.8692 86.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior - 0.2668 26.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7709 77.09%
P-glycoprotein inhibitior + 0.7343 73.43%
P-glycoprotein substrate + 0.8436 84.36%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8821 88.21%
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 + 0.5409 54.09%
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 - 0.4645 46.45%
Micronuclear - 0.7041 70.41%
Hepatotoxicity + 0.5471 54.71%
skin sensitisation - 0.9153 91.53%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5874 58.74%
Acute Oral Toxicity (c) II 0.4559 45.59%
Estrogen receptor binding + 0.8699 86.99%
Androgen receptor binding + 0.8039 80.39%
Thyroid receptor binding - 0.5219 52.19%
Glucocorticoid receptor binding + 0.7954 79.54%
Aromatase binding + 0.7269 72.69%
PPAR gamma + 0.7917 79.17%
Honey bee toxicity - 0.7341 73.41%
Biodegradation - 0.6750 67.50%
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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.31% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.25% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.06% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.98% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.77% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.06% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.57% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.30% 95.93%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.49% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.08% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.41% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.39% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.47% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.35% 93.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.27% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.20% 97.33%

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 162815692
LOTUS LTS0241237
wikiData Q104200674