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methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-4-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-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 e74848ee-cbd0-490d-8c99-a26ef38baffc
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-4-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-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/C40H48O17/c1-6-40(50)14-25(29-18(33(40)39(49)51-5)11-19-30(35(29)47)36(48)32-22(43)8-7-21(42)31(32)34(19)46)55-27-12-23(44)38(17(4)53-27)57-28-13-24(45)37(16(3)54-28)56-26-10-9-20(41)15(2)52-26/h7-8,11,15-17,23-28,33,37-38,42-45,47,50H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,23-,24-,25-,26-,27-,28-,33-,37+,38+,40+/m0/s1
InChI Key IKJUHXISEQVUTJ-NSJQAOPXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48O17
Molecular Weight 800.80 g/mol
Exact Mass 800.28915006 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 17
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 (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-4-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-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 + 0.8961 89.61%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7290 72.90%
OATP2B1 inhibitior - 0.7212 72.12%
OATP1B1 inhibitior + 0.8885 88.85%
OATP1B3 inhibitior + 0.8416 84.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8877 88.77%
P-glycoprotein inhibitior + 0.7345 73.45%
P-glycoprotein substrate + 0.8009 80.09%
CYP3A4 substrate + 0.7077 70.77%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.9387 93.87%
CYP2C19 inhibition - 0.9240 92.40%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.7669 76.69%
CYP2C8 inhibition + 0.5169 51.69%
CYP inhibitory promiscuity - 0.9262 92.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6585 65.85%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7466 74.66%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis + 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4238 42.38%
Micronuclear - 0.6841 68.41%
Hepatotoxicity + 0.5929 59.29%
skin sensitisation - 0.9135 91.35%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7991 79.91%
Acute Oral Toxicity (c) II 0.3953 39.53%
Estrogen receptor binding + 0.8638 86.38%
Androgen receptor binding + 0.8313 83.13%
Thyroid receptor binding - 0.5059 50.59%
Glucocorticoid receptor binding + 0.8377 83.77%
Aromatase binding + 0.7927 79.27%
PPAR gamma + 0.7887 78.87%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9447 94.47%

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 99.86% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.34% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.16% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.63% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.06% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.83% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.84% 92.62%
CHEMBL4208 P20618 Proteasome component C5 89.31% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.19% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.91% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.16% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.06% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.96% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.16% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.80% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.34% 94.33%

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 11029152
LOTUS LTS0229846
wikiData Q105114699