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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]-4-hydroxy-2-methylbut-2-enamide

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 7abe2a42-26e5-4cfd-884b-e0c9a34a155d
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]-4-hydroxy-2-methylbut-2-enamide
SMILES (Canonical) CC(=CCO)C(=O)NCCCCN1C(=O)C2C(C3(C1(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
SMILES (Isomeric) CC(=CCO)C(=O)NCCCCN1C(=O)C2C(C3(C1(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
InChI InChI=1S/C36H40N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(24-12-14-25(44-2)15-13-24)36(38,43)34(31,42)30-27(46-4)20-26(45-3)21-28(30)47-35/h5-7,10-16,20-21,29,31,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)
InChI Key NFOAYVRECJYCQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40N2O9
Molecular Weight 644.70 g/mol
Exact Mass 644.27338086 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 12

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]-4-hydroxy-2-methylbut-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7381 73.81%
Caco-2 - 0.8267 82.67%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5604 56.04%
OATP2B1 inhibitior + 0.7126 71.26%
OATP1B1 inhibitior + 0.8373 83.73%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7646 76.46%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8746 87.46%
P-glycoprotein substrate + 0.6604 66.04%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition + 0.6390 63.90%
CYP2C9 inhibition - 0.7414 74.14%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.8506 85.06%
CYP1A2 inhibition - 0.8617 86.17%
CYP2C8 inhibition + 0.7513 75.13%
CYP inhibitory promiscuity - 0.9154 91.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6624 66.24%
Acute Oral Toxicity (c) III 0.6076 60.76%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7853 78.53%
Thyroid receptor binding + 0.6061 60.61%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.5799 57.99%
PPAR gamma + 0.6761 67.61%
Honey bee toxicity - 0.7818 78.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9168 91.68%

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 98.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.04% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.50% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.64% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.27% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 87.74% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.73% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.46% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.96% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.89% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.67% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.36% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.06% 91.19%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.97% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.15% 93.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.26% 92.38%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.90% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.87% 89.00%
CHEMBL5028 O14672 ADAM10 80.11% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.11% 96.25%

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 cucullata

Cross-Links

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PubChem 75251212
LOTUS LTS0024424
wikiData Q105178585