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(9R)-7-[5-[5-(5,6-dihydroxyoxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione

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 a2a653bd-1792-48b6-8a82-9a5c1c453747
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-7-[5-[5-(5,6-dihydroxyoxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48O17/c1-4-37(48)12-20(25-28(35(37)46)32(45)26-27(31(25)44)30(43)24-15(29(26)42)6-5-7-16(24)38)51-22-10-18(40)34(14(3)49-22)53-23-11-19(41)33(13(2)50-23)52-21-9-8-17(39)36(47)54-21/h5-7,13-14,17-23,26-27,33-36,38-41,44-48H,4,8-12H2,1-3H3/t13?,14?,17?,18?,19?,20?,21?,22?,23?,26?,27?,33?,34?,35?,36?,37-/m1/s1
InChI Key DXLBORBSOHELIB-UEIHTVSGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O17
Molecular Weight 764.80 g/mol
Exact Mass 764.28915006 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -1.30
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R)-7-[5-[5-(5,6-dihydroxyoxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9233 92.33%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7212 72.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior - 0.2473 24.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4824 48.24%
P-glycoprotein inhibitior + 0.6786 67.86%
P-glycoprotein substrate + 0.7269 72.69%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 0.8192 81.92%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.8420 84.20%
CYP2C9 inhibition - 0.8177 81.77%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.7985 79.85%
CYP2C8 inhibition + 0.6018 60.18%
CYP inhibitory promiscuity - 0.8778 87.78%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6232 62.32%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.6178 61.78%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis + 0.6746 67.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6850 68.50%
Micronuclear - 0.6541 65.41%
Hepatotoxicity + 0.5724 57.24%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6317 63.17%
Acute Oral Toxicity (c) II 0.3438 34.38%
Estrogen receptor binding + 0.8609 86.09%
Androgen receptor binding + 0.7453 74.53%
Thyroid receptor binding - 0.5275 52.75%
Glucocorticoid receptor binding + 0.6944 69.44%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.8012 80.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9843 98.43%

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 98.48% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.67% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.27% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.87% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.52% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.89% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.77% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.71% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.63% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 86.30% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.13% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 84.40% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.62% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.07% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.83% 83.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.74% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.52% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.18% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 81.17% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.91% 94.45%

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 163108442
LOTUS LTS0185010
wikiData Q104991057