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9-ethyl-4,6,9,10,11-pentahydroxy-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 b2b19d78-d664-4c95-b318-cedac965c80f
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 9-ethyl-4,6,9,10,11-pentahydroxy-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(C1O)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(C1O)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/C38H48O16/c1-5-38(48)13-22(27-30(37(38)47)34(46)28-29(33(27)45)32(44)26-17(31(28)43)7-6-8-19(26)40)52-24-11-20(41)36(16(4)50-24)54-25-12-21(42)35(15(3)51-25)53-23-10-9-18(39)14(2)49-23/h6-8,14-16,18,20-25,35-37,39-42,45-48H,5,9-13H2,1-4H3
InChI Key VEGNNUQXHVKSQU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O16
Molecular Weight 760.80 g/mol
Exact Mass 760.29423544 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-ethyl-4,6,9,10,11-pentahydroxy-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 + 0.7385 73.85%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.8029 80.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.6885 68.85%
P-glycoprotein substrate + 0.7762 77.62%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9416 94.16%
CYP2C19 inhibition - 0.9188 91.88%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.7937 79.37%
CYP2C8 inhibition - 0.6349 63.49%
CYP inhibitory promiscuity - 0.9655 96.55%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6990 69.90%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7275 72.75%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis + 0.8646 86.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4336 43.36%
Micronuclear - 0.7241 72.41%
Hepatotoxicity + 0.5222 52.22%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7532 75.32%
Acute Oral Toxicity (c) III 0.3845 38.45%
Estrogen receptor binding + 0.8636 86.36%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding - 0.5176 51.76%
Glucocorticoid receptor binding + 0.7280 72.80%
Aromatase binding + 0.7099 70.99%
PPAR gamma + 0.7657 76.57%
Honey bee toxicity - 0.7785 77.85%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9729 97.29%

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 99.18% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.20% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 93.88% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.07% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.26% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.80% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.71% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 87.55% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.70% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.50% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.05% 99.15%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.71% 85.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.60% 83.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.40% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 82.48% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.50% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.05% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.17% 97.33%

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 162815690
LOTUS LTS0159002
wikiData Q104199281