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9-ethyl-4,6,9,10,11-pentahydroxy-7-[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 f4e5ed9f-3bd1-4459-b4cb-597a9dce8c44
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 9-ethyl-4,6,9,10,11-pentahydroxy-7-[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)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)O
SMILES (Isomeric) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CCC(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)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/h6-8,15-17,19,21-26,36-37,39-41,44-47H,5,9-14H2,1-4H3
InChI Key ANWPSEWFAIZLJN-UHFFFAOYSA-N
Popularity 1 reference 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 3.00
Atomic LogP (AlogP) 2.89
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-4,6,9,10,11-pentahydroxy-7-[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 - 0.8744 87.44%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.8029 80.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5690 56.90%
P-glycoprotein inhibitior + 0.7014 70.14%
P-glycoprotein substrate + 0.7910 79.10%
CYP3A4 substrate + 0.7044 70.44%
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 + 0.4668 46.68%
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 - 0.9105 91.05%
Skin irritation - 0.7275 72.75%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis + 0.8446 84.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4341 43.41%
Micronuclear - 0.7241 72.41%
Hepatotoxicity + 0.5096 50.96%
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 - 0.6688 66.88%
Acute Oral Toxicity (c) III 0.3845 38.45%
Estrogen receptor binding + 0.8585 85.85%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding - 0.5292 52.92%
Glucocorticoid receptor binding + 0.7448 74.48%
Aromatase binding + 0.7111 71.11%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.99% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.22% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.45% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.33% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.07% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.68% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.94% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.43% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.76% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.30% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.25% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.94% 97.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.47% 83.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.10% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 84.88% 97.79%
CHEMBL4208 P20618 Proteasome component C5 84.84% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.20% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 82.51% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.45% 96.37%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.52% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.28% 96.00%

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 162972159
LOTUS LTS0114035
wikiData Q103816274