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ethyl (3S)-3-acetyloxy-4-[6-[[6-[(2R)-2-acetyloxy-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl]carbamoylamino]-4,5,8-trimethoxynaphthalen-2-yl]butanoate

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 4711b6e8-d5d9-4c93-9251-9156ea82bf83
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name ethyl (3S)-3-acetyloxy-4-[6-[[6-[(2R)-2-acetyloxy-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl]carbamoylamino]-4,5,8-trimethoxynaphthalen-2-yl]butanoate
SMILES (Canonical) CCOC(=O)CC(CC1=CC2=C(C=C(C(=C2C(=C1)OC)OC)NC(=O)NC3=C(C4=C(C=C(C(=C4C=C3)OC)CC(CC(=O)OCC)OC(=O)C)OC)OC)OC)OC(=O)C
SMILES (Isomeric) CCOC(=O)C[C@H](CC1=CC2=C(C=C(C(=C2C(=C1)OC)OC)NC(=O)NC3=C(C4=C(C=C(C(=C4C=C3)OC)C[C@H](CC(=O)OCC)OC(=O)C)OC)OC)OC)OC(=O)C
InChI InChI=1S/C43H52N2O15/c1-11-57-36(48)20-27(59-23(3)46)15-25-16-30-33(51-5)22-32(42(56-10)39(30)34(17-25)52-6)45-43(50)44-31-14-13-29-38(41(31)55-9)35(53-7)19-26(40(29)54-8)18-28(60-24(4)47)21-37(49)58-12-2/h13-14,16-17,19,22,27-28H,11-12,15,18,20-21H2,1-10H3,(H2,44,45,50)/t27-,28+/m0/s1
InChI Key YVJYYNMKNBDLKI-WUFINQPMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H52N2O15
Molecular Weight 836.90 g/mol
Exact Mass 836.33676896 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.54
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl (3S)-3-acetyloxy-4-[6-[[6-[(2R)-2-acetyloxy-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl]carbamoylamino]-4,5,8-trimethoxynaphthalen-2-yl]butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9612 96.12%
Caco-2 - 0.8382 83.82%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8258 82.58%
OATP2B1 inhibitior + 0.5834 58.34%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.8164 81.64%
P-glycoprotein substrate + 0.6231 62.31%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 0.5888 58.88%
CYP2D6 substrate - 0.7677 76.77%
CYP3A4 inhibition - 0.5269 52.69%
CYP2C9 inhibition + 0.5489 54.89%
CYP2C19 inhibition + 0.7337 73.37%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition + 0.6828 68.28%
CYP2C8 inhibition + 0.8338 83.38%
CYP inhibitory promiscuity + 0.6585 65.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7443 74.43%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8641 86.41%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9007 90.07%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.9194 91.94%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5661 56.61%
Acute Oral Toxicity (c) III 0.6080 60.80%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.6075 60.75%
Glucocorticoid receptor binding + 0.7800 78.00%
Aromatase binding + 0.6356 63.56%
PPAR gamma + 0.7355 73.55%
Honey bee toxicity - 0.7078 70.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9853 98.53%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.42% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.12% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.08% 95.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.88% 89.62%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.66% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.12% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.39% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 87.40% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.19% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.08% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.00% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.92% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.27% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.89% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.81% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 85.10% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.88% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.87% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 83.92% 95.48%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.40% 94.00%

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 162849500
LOTUS LTS0103825
wikiData Q105365462