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1-(4-hydroxy-3-methoxyphenyl)-7-[1-(4-hydroxy-3-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]oxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide

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 48fa6a96-54ef-43a0-b97d-91528c0c5189
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name 1-(4-hydroxy-3-methoxyphenyl)-7-[1-(4-hydroxy-3-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]oxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
SMILES (Canonical) COC1=C(C=CC(=C1)C=C(C(=O)NCCC2=CC=C(C=C2)O)OC3=C(C=C4C=C(C(C(C4=C3)C5=CC(=C(C=C5)O)OC)C(=O)NCCC6=CC=C(C=C6)O)C(=O)NCCC7=CC=C(C=C7)O)OC)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=C(C(=O)NCCC2=CC=C(C=C2)O)OC3=C(C=C4C=C(C(C(C4=C3)C5=CC(=C(C=C5)O)OC)C(=O)NCCC6=CC=C(C=C6)O)C(=O)NCCC7=CC=C(C=C7)O)OC)O
InChI InChI=1S/C54H53N3O12/c1-66-45-26-35(10-18-43(45)61)27-49(53(64)56-24-21-33-6-14-39(59)15-7-33)69-48-31-41-37(30-47(48)68-3)28-42(52(63)55-23-20-32-4-12-38(58)13-5-32)51(50(41)36-11-19-44(62)46(29-36)67-2)54(65)57-25-22-34-8-16-40(60)17-9-34/h4-19,26-31,50-51,58-62H,20-25H2,1-3H3,(H,55,63)(H,56,64)(H,57,65)
InChI Key SMONCAXYSFVMCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H53N3O12
Molecular Weight 936.00 g/mol
Exact Mass 935.36292413 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.88
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(4-hydroxy-3-methoxyphenyl)-7-[1-(4-hydroxy-3-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]oxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7400 74.00%
OATP2B1 inhibitior + 0.5767 57.67%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.7886 78.86%
OCT2 inhibitior - 0.8361 83.61%
BSEP inhibitior + 0.9835 98.35%
P-glycoprotein inhibitior + 0.7960 79.60%
P-glycoprotein substrate + 0.8012 80.12%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.7992 79.92%
CYP3A4 inhibition + 0.8143 81.43%
CYP2C9 inhibition - 0.5593 55.93%
CYP2C19 inhibition - 0.6047 60.47%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition - 0.7967 79.67%
CYP2C8 inhibition + 0.8545 85.45%
CYP inhibitory promiscuity - 0.6838 68.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8854 88.54%
Carcinogenicity (trinary) Non-required 0.6599 65.99%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7092 70.92%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5859 58.59%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8539 85.39%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding + 0.8179 81.79%
Androgen receptor binding + 0.7742 77.42%
Thyroid receptor binding + 0.6090 60.90%
Glucocorticoid receptor binding + 0.6552 65.52%
Aromatase binding + 0.5471 54.71%
PPAR gamma + 0.7671 76.71%
Honey bee toxicity - 0.6567 65.67%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8117 81.17%

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 99.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.72% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.69% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.08% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 91.34% 95.00%
CHEMBL2535 P11166 Glucose transporter 91.03% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.35% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.65% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.50% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.29% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.89% 90.71%
CHEMBL4208 P20618 Proteasome component C5 88.79% 90.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.98% 85.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.01% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.67% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.75% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.74% 95.58%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.49% 91.03%

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.
Mitrephora tomentosa

Cross-Links

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PubChem 163026737
LOTUS LTS0052944
wikiData Q105256058