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(9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyloxan-2-yl)oxyoxan-2-yl]oxyoxan-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 9137f8e4-d0b8-4b0e-a237-975c918cbdd2
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyloxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H50O13/c1-5-38(45)15-21-30(36(44)32-31(34(21)42)33(41)20-9-7-10-22(39)29(20)35(32)43)25(16-38)50-28-14-23(40)37(19(4)48-28)51-27-13-12-24(18(3)47-27)49-26-11-6-8-17(2)46-26/h7,9-10,17-19,23-28,31-32,37,39-40,42,44-45H,5-6,8,11-16H2,1-4H3/t17?,18?,19?,23?,24?,25?,26?,27?,28?,31?,32?,37?,38-/m0/s1
InChI Key RDIADYAMKRPAGT-OFCSLWDMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50O13
Molecular Weight 714.80 g/mol
Exact Mass 714.32514165 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyloxan-2-yl)oxyoxan-2-yl]oxyoxan-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 + 0.9817 98.17%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7763 77.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior - 0.4110 41.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6923 69.23%
P-glycoprotein inhibitior + 0.7017 70.17%
P-glycoprotein substrate + 0.7664 76.64%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.6683 66.83%
CYP2C9 inhibition - 0.7874 78.74%
CYP2C19 inhibition - 0.7943 79.43%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.6596 65.96%
CYP2C8 inhibition + 0.5728 57.28%
CYP inhibitory promiscuity - 0.8118 81.18%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5834 58.34%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.5729 57.29%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4554 45.54%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6110 61.10%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5135 51.35%
Acute Oral Toxicity (c) I 0.3000 30.00%
Estrogen receptor binding + 0.8815 88.15%
Androgen receptor binding + 0.7902 79.02%
Thyroid receptor binding - 0.5401 54.01%
Glucocorticoid receptor binding + 0.7255 72.55%
Aromatase binding + 0.7269 72.69%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.7683 76.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9930 99.30%

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 98.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.21% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.47% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.02% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.62% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.60% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.76% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.85% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.35% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.43% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.61% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.53% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.28% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.33% 92.94%
CHEMBL4530 P00488 Coagulation factor XIII 85.16% 96.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.77% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.53% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.28% 99.15%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.10% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.45% 92.62%
CHEMBL4208 P20618 Proteasome component C5 82.17% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.43% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 80.04% 91.49%

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 163112948
LOTUS LTS0112435
wikiData Q105234229