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(9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 c961cbc6-1b05-45e4-a7f3-6b4005879a24
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)O
SMILES (Isomeric) CC[C@]1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)O
InChI InChI=1S/C38H48O15/c1-5-38(47)14-23(28-31(37(38)46)35(45)29-30(34(28)44)33(43)27-18(32(29)42)7-6-8-20(27)40)52-24-12-10-22(16(3)49-24)51-26-13-21(41)36(17(4)50-26)53-25-11-9-19(39)15(2)48-25/h6-8,15-17,21-26,29-30,36-37,40-41,44-47H,5,9-14H2,1-4H3/t15?,16?,17?,21?,22?,23?,24?,25?,26?,29?,30?,36?,37?,38-/m1/s1
InChI Key TWEPHYJIXHJFNS-ZPQQVLPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O15
Molecular Weight 744.80 g/mol
Exact Mass 744.29932082 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 - 0.8744 87.44%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7212 72.12%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior - 0.2473 24.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7692 76.92%
P-glycoprotein inhibitior + 0.7173 71.73%
P-glycoprotein substrate + 0.7498 74.98%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8656 86.56%
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 + 0.6956 69.56%
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 - 0.9126 91.26%
Skin irritation - 0.6178 61.78%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4326 43.26%
Micronuclear - 0.6541 65.41%
Hepatotoxicity + 0.6224 62.24%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6277 62.77%
Acute Oral Toxicity (c) II 0.3438 34.38%
Estrogen receptor binding + 0.8663 86.63%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding - 0.5503 55.03%
Glucocorticoid receptor binding + 0.8005 80.05%
Aromatase binding + 0.7520 75.20%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.7556 75.56%
Biodegradation - 0.7750 77.50%
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 98.74% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.54% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.47% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 93.37% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.69% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.42% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.24% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.39% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 88.79% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.49% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.60% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.00% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.54% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.44% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.72% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.39% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.79% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.66% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.27% 93.03%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.81% 94.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.57% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.85% 97.28%

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 163113784
LOTUS LTS0122687
wikiData Q105265773