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(9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-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 c1b273c8-c341-4bca-8d20-2ffb5b225fb9
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9S)-9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48O15/c1-4-37(46)13-18-28(34(45)30-29(32(18)43)31(42)17-7-5-8-19(38)27(17)33(30)44)22(14-37)49-25-11-20(39)36(16(3)47-25)52-26-12-21(40)35(15(2)48-26)51-24-10-6-9-23(41)50-24/h5,7-8,15-16,20-26,29-30,35-36,38-41,43,45-46H,4,6,9-14H2,1-3H3/t15?,16?,20?,21?,22?,23?,24?,25?,26?,29?,30?,35?,36?,37-/m0/s1
InChI Key AWMFJYKCMKHHTP-VZKHORNCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O15
Molecular Weight 732.80 g/mol
Exact Mass 732.29932082 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 15
H-Bond Donor 7
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-5-[4-hydroxy-5-(6-hydroxyoxan-2-yl)oxy-6-methyloxan-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 + 0.9787 97.87%
Caco-2 - 0.8789 87.89%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8628 86.28%
OATP1B3 inhibitior - 0.3236 32.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7414 74.14%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate + 0.7075 70.75%
CYP3A4 substrate + 0.7043 70.43%
CYP2C9 substrate - 0.8178 81.78%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.8185 81.85%
CYP2C9 inhibition - 0.7835 78.35%
CYP2C19 inhibition - 0.7925 79.25%
CYP2D6 inhibition - 0.8988 89.88%
CYP1A2 inhibition - 0.7068 70.68%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8097 80.97%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.5975 59.75%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis + 0.6646 66.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3675 36.75%
Micronuclear - 0.6641 66.41%
Hepatotoxicity + 0.6170 61.70%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5313 53.13%
Acute Oral Toxicity (c) III 0.3224 32.24%
Estrogen receptor binding + 0.8703 87.03%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding - 0.5486 54.86%
Glucocorticoid receptor binding + 0.7029 70.29%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.7487 74.87%
Honey bee toxicity - 0.7973 79.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9857 98.57%

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 98.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.30% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.79% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.98% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.81% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.34% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.73% 83.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.63% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.59% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.56% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.23% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.49% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.27% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.84% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.42% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.85% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.40% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.87% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.78% 97.50%
CHEMBL4530 P00488 Coagulation factor XIII 82.60% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.12% 96.95%

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 163119078
LOTUS LTS0168974
wikiData Q104920123