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N-[4-[2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]benzamide

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 5d2cad4c-1b2e-4dfe-92e1-bc3435225b2c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name N-[4-[2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]benzamide
SMILES (Canonical) COC1=CC=C(C=C1)C23C(C4C(=O)N(C2(C4(C5=C(O3)C=C(C=C5OC)OC)O)O)CCCCNC(=O)C6=CC=CC=C6)C7=CC=CC=C7
SMILES (Isomeric) COC1=CC=C(C=C1)C23C(C4C(=O)N(C2(C4(C5=C(O3)C=C(C=C5OC)OC)O)O)CCCCNC(=O)C6=CC=CC=C6)C7=CC=CC=C7
InChI InChI=1S/C38H38N2O8/c1-45-27-18-16-26(17-19-27)37-31(24-12-6-4-7-13-24)33-35(42)40(21-11-10-20-39-34(41)25-14-8-5-9-15-25)38(37,44)36(33,43)32-29(47-3)22-28(46-2)23-30(32)48-37/h4-9,12-19,22-23,31,33,43-44H,10-11,20-21H2,1-3H3,(H,39,41)
InChI Key WLLSRRNKLLNDHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H38N2O8
Molecular Weight 650.70 g/mol
Exact Mass 650.26281617 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4-[2,3-dihydroxy-12,14-dimethoxy-8-(4-methoxyphenyl)-5-oxo-7-phenyl-9-oxa-4-azatetracyclo[8.4.0.02,6.03,8]tetradeca-1(10),11,13-trien-4-yl]butyl]benzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5576 55.76%
Caco-2 - 0.8207 82.07%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5386 53.86%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.8950 89.50%
P-glycoprotein substrate + 0.7156 71.56%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition + 0.8073 80.73%
CYP2C9 inhibition - 0.6581 65.81%
CYP2C19 inhibition - 0.7951 79.51%
CYP2D6 inhibition - 0.7585 75.85%
CYP1A2 inhibition - 0.9055 90.55%
CYP2C8 inhibition + 0.7597 75.97%
CYP inhibitory promiscuity - 0.8738 87.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6528 65.28%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6553 65.53%
Acute Oral Toxicity (c) III 0.6173 61.73%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7888 78.88%
Thyroid receptor binding + 0.6008 60.08%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.5609 56.09%
PPAR gamma + 0.6993 69.93%
Honey bee toxicity - 0.8188 81.88%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.6572 65.72%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL240 Q12809 HERG 96.17% 89.76%
CHEMBL4208 P20618 Proteasome component C5 95.57% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.75% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.74% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.52% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.88% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.83% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.92% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.27% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.98% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.96% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.00% 90.17%
CHEMBL2535 P11166 Glucose transporter 85.20% 98.75%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.94% 100.00%
CHEMBL5028 O14672 ADAM10 81.29% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.02% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.04% 95.89%

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.
Aglaia foveolata

Cross-Links

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PubChem 162945046
LOTUS LTS0159531
wikiData Q105308052