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methyl (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-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 29ee0286-16f8-4229-a233-f82fabc73828
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CCC1(CC(C2=C(C3C(C(=C2C1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CCC(C(O6)C)OC7CCCC(O7)O)O
SMILES (Isomeric) CC[C@]1(CC(C2=C(C3C(C(=C2C1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CCC(C(O6)C)OC7CCCC(O7)O)O
InChI InChI=1S/C39H50O15/c1-5-39(47)16-23(53-27-15-13-22(18(3)50-27)52-26-14-12-21(17(2)49-26)51-25-11-7-10-24(41)54-25)29-30(33(39)38(46)48-4)37(45)31-32(36(29)44)35(43)28-19(34(31)42)8-6-9-20(28)40/h6,8-9,17-18,21-27,31-33,40-41,44-45,47H,5,7,10-16H2,1-4H3/t17?,18?,21?,22?,23?,24?,25?,26?,27?,31?,32?,33?,39-/m1/s1
InChI Key ALQQOCVROWFXHV-VCPKBVRNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O15
Molecular Weight 758.80 g/mol
Exact Mass 758.31497088 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.03
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 (2R)-2-ethyl-2,5,7,12-tetrahydroxy-4-[5-[5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4,5a,11a-tetrahydro-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 + 0.9787 97.87%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior - 0.2391 23.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9077 90.77%
P-glycoprotein inhibitior + 0.7376 73.76%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.6058 60.58%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.8475 84.75%
CYP2C9 inhibition - 0.8202 82.02%
CYP2C19 inhibition - 0.8010 80.10%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.7157 71.57%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.8279 82.79%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5705 57.05%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.6401 64.01%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3674 36.74%
Micronuclear - 0.6341 63.41%
Hepatotoxicity + 0.6670 66.70%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8256 82.56%
Acute Oral Toxicity (c) II 0.3961 39.61%
Estrogen receptor binding + 0.8710 87.10%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding - 0.5596 55.96%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.7030 70.30%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.7829 78.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9723 97.23%

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 98.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.56% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.19% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.28% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.57% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.23% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.84% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.78% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.00% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.60% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.27% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.98% 96.38%
CHEMBL4530 P00488 Coagulation factor XIII 83.71% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.36% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.56% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.58% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.56% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.52% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.99% 83.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.42% 97.28%

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 163107180
LOTUS LTS0159829
wikiData Q104914289