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9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-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 e9a2e733-078a-4798-b39c-fad66f5654a6
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O)O
SMILES (Isomeric) CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O)O
InChI InChI=1S/C38H48O15/c1-5-38(47)13-19-29(35(46)31-30(33(19)44)32(43)18-7-6-8-21(40)28(18)34(31)45)24(14-38)51-26-11-22(41)37(17(4)49-26)53-27-12-23(42)36(16(3)50-27)52-25-10-9-20(39)15(2)48-25/h6-8,15-17,20,22-27,36-37,39-42,44,46-47H,5,9-14H2,1-4H3
InChI Key XGPWWOMGKGUTPY-UHFFFAOYSA-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) 231.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.37
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 9-ethyl-4,6,9,11-tetrahydroxy-7-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-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 + 0.9230 92.30%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7611 76.11%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior - 0.2973 29.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6251 62.51%
P-glycoprotein inhibitior + 0.6924 69.24%
P-glycoprotein substrate + 0.8349 83.49%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.9209 92.09%
CYP2C19 inhibition - 0.9091 90.91%
CYP2D6 inhibition - 0.9629 96.29%
CYP1A2 inhibition - 0.7068 70.68%
CYP2C8 inhibition - 0.6853 68.53%
CYP inhibitory promiscuity - 0.9433 94.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6695 66.95%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7329 73.29%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis + 0.8746 87.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4718 47.18%
Micronuclear - 0.7241 72.41%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9125 91.25%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6716 67.16%
Acute Oral Toxicity (c) III 0.3576 35.76%
Estrogen receptor binding + 0.8592 85.92%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.7189 71.89%
Aromatase binding + 0.7264 72.64%
PPAR gamma + 0.7598 75.98%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9753 97.53%

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 99.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.76% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.70% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.23% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.83% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.41% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.52% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 89.28% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.26% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.24% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.93% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.46% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 83.32% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.07% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.41% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.48% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 80.67% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.55% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.20% 83.00%

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 162815689
LOTUS LTS0235523
wikiData Q104200968