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1-[3-[1,4-Bis(4-hydroxyphenyl)-2,3-dimethylbutyl]-2,4,6-trihydroxyphenyl]-3-(4-methoxyphenyl)propan-1-one

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 fa8a17f9-f173-49b9-b66c-2a5134e81472
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
IUPAC Name 1-[3-[1,4-bis(4-hydroxyphenyl)-2,3-dimethylbutyl]-2,4,6-trihydroxyphenyl]-3-(4-methoxyphenyl)propan-1-one
SMILES (Canonical) CC(CC1=CC=C(C=C1)O)C(C)C(C2=CC=C(C=C2)O)C3=C(C(=C(C=C3O)O)C(=O)CCC4=CC=C(C=C4)OC)O
SMILES (Isomeric) CC(CC1=CC=C(C=C1)O)C(C)C(C2=CC=C(C=C2)O)C3=C(C(=C(C=C3O)O)C(=O)CCC4=CC=C(C=C4)OC)O
InChI InChI=1S/C34H36O7/c1-20(18-23-4-11-25(35)12-5-23)21(2)31(24-9-13-26(36)14-10-24)33-30(39)19-29(38)32(34(33)40)28(37)17-8-22-6-15-27(41-3)16-7-22/h4-7,9-16,19-21,31,35-36,38-40H,8,17-18H2,1-3H3
InChI Key REHJYVNNHMTESF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36O7
Molecular Weight 556.60 g/mol
Exact Mass 556.24610348 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.69
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[1,4-Bis(4-hydroxyphenyl)-2,3-dimethylbutyl]-2,4,6-trihydroxyphenyl]-3-(4-methoxyphenyl)propan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9603 96.03%
Caco-2 - 0.8298 82.98%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8627 86.27%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.8971 89.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9713 97.13%
P-glycoprotein inhibitior + 0.8542 85.42%
P-glycoprotein substrate + 0.5935 59.35%
CYP3A4 substrate + 0.5862 58.62%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7876 78.76%
CYP3A4 inhibition + 0.5896 58.96%
CYP2C9 inhibition + 0.5467 54.67%
CYP2C19 inhibition + 0.8044 80.44%
CYP2D6 inhibition - 0.5742 57.42%
CYP1A2 inhibition + 0.8937 89.37%
CYP2C8 inhibition + 0.6932 69.32%
CYP inhibitory promiscuity + 0.6564 65.64%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.7945 79.45%
Carcinogenicity (trinary) Non-required 0.7559 75.59%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8847 88.47%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5886 58.86%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9256 92.56%
Acute Oral Toxicity (c) III 0.6467 64.67%
Estrogen receptor binding + 0.8635 86.35%
Androgen receptor binding + 0.8241 82.41%
Thyroid receptor binding + 0.6474 64.74%
Glucocorticoid receptor binding + 0.8141 81.41%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7581 75.81%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 98.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.62% 98.95%
CHEMBL4208 P20618 Proteasome component C5 96.16% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.90% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.55% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.05% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.59% 91.71%
CHEMBL1907 P15144 Aminopeptidase N 90.07% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.79% 86.33%
CHEMBL2535 P11166 Glucose transporter 89.65% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.51% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.50% 90.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.47% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.88% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.31% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.42% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.88% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.69% 96.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.37% 95.34%
CHEMBL1255126 O15151 Protein Mdm4 82.00% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.31% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.25% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.90% 94.97%

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.
Iryanthera grandis

Cross-Links

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PubChem 162923755
LOTUS LTS0210229
wikiData Q105234863