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(9R)-9-ethyl-4,6,9,11-tetrahydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-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 a2624d51-557f-40d9-ab81-7419cf6b7890
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-9-ethyl-4,6,9,11-tetrahydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C3C(C(=C2C1CO)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
SMILES (Isomeric) CC[C@]1(CC(C2=C(C3C(C(=C2C1CO)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
InChI InChI=1S/C39H52O15/c1-5-39(48)14-25(31-30(20(39)15-40)36(46)32-33(37(31)47)35(45)29-19(34(32)44)7-6-8-22(29)42)53-26-12-10-24(17(3)50-26)52-28-13-23(43)38(18(4)51-28)54-27-11-9-21(41)16(2)49-27/h6-8,16-18,20-21,23-28,32-33,38,40-43,46-48H,5,9-15H2,1-4H3/t16?,17?,18?,20?,21?,23?,24?,25?,26?,27?,28?,32?,33?,38?,39-/m1/s1
InChI Key BUMFKZXXGULUFZ-NAUKDZOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O15
Molecular Weight 760.80 g/mol
Exact Mass 760.33062095 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R)-9-ethyl-4,6,9,11-tetrahydroxy-7-[5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-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 + 0.9507 95.07%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7826 78.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.8027 80.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6641 66.41%
BSEP inhibitior + 0.6289 62.89%
P-glycoprotein inhibitior + 0.7073 70.73%
P-glycoprotein substrate + 0.7239 72.39%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.6351 63.51%
CYP2C9 inhibition - 0.8487 84.87%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9043 90.43%
CYP1A2 inhibition - 0.7045 70.45%
CYP2C8 inhibition + 0.6043 60.43%
CYP inhibitory promiscuity - 0.8269 82.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.6090 60.90%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis + 0.7146 71.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6792 67.92%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5295 52.95%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6763 67.63%
Acute Oral Toxicity (c) III 0.4805 48.05%
Estrogen receptor binding + 0.8686 86.86%
Androgen receptor binding + 0.7636 76.36%
Thyroid receptor binding - 0.5529 55.29%
Glucocorticoid receptor binding + 0.7257 72.57%
Aromatase binding + 0.6988 69.88%
PPAR gamma + 0.7586 75.86%
Honey bee toxicity - 0.7788 77.88%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9839 98.39%

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 98.22% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.78% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.78% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 92.08% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.00% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.64% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.56% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.63% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.98% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.78% 91.24%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.77% 83.00%
CHEMBL4530 P00488 Coagulation factor XIII 84.43% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.59% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.21% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.19% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.70% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.58% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.88% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.69% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 163107678
LOTUS LTS0106210
wikiData Q104251927