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1-[2,4-Dihydroxy-3-[5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-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 41526e55-1947-49b2-bcfd-7151403c55a8
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
IUPAC Name 1-[2,4-dihydroxy-3-[5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)C=CC4=CC=C(C=C4)O
SMILES (Isomeric) COC1=C(C(=C(C(=C1)O)C(C=CCC(CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)C=CC4=CC=C(C=C4)O
InChI InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3
InChI Key VIHJUBYCOAJPQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34O7
Molecular Weight 566.60 g/mol
Exact Mass 566.23045342 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.49
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2,4-Dihydroxy-3-[5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-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 + 0.9830 98.30%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8723 87.23%
OATP2B1 inhibitior + 0.5702 57.02%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9088 90.88%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.8388 83.88%
P-glycoprotein substrate + 0.7405 74.05%
CYP3A4 substrate + 0.6668 66.68%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition + 0.6678 66.78%
CYP2C9 inhibition + 0.5297 52.97%
CYP2C19 inhibition + 0.7368 73.68%
CYP2D6 inhibition - 0.8155 81.55%
CYP1A2 inhibition + 0.8299 82.99%
CYP2C8 inhibition + 0.7941 79.41%
CYP inhibitory promiscuity + 0.6312 63.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8582 85.82%
Carcinogenicity (trinary) Non-required 0.7110 71.10%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7488 74.88%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8609 86.09%
Micronuclear - 0.6482 64.82%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7726 77.26%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8604 86.04%
Acute Oral Toxicity (c) III 0.6598 65.98%
Estrogen receptor binding + 0.8871 88.71%
Androgen receptor binding + 0.8566 85.66%
Thyroid receptor binding + 0.6475 64.75%
Glucocorticoid receptor binding + 0.7810 78.10%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.7215 72.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9634 96.34%

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 98.71% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.01% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.10% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.10% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 92.36% 100.00%
CHEMBL2535 P11166 Glucose transporter 91.65% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 90.96% 90.20%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.94% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.85% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.70% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.04% 85.14%
CHEMBL3194 P02766 Transthyretin 85.99% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 85.72% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.25% 94.08%
CHEMBL1907 P15144 Aminopeptidase N 85.10% 93.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.56% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.87% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.37% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.69% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.16% 100.00%

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.
Alpinia roxburghii

Cross-Links

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PubChem 73107689
LOTUS LTS0089155
wikiData Q105286837