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8-[[2,4-Dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-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 e8725768-149f-4b58-bbc0-cf16f30995ab
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 8-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC=C(C=C4)OC)OC)O)C(=O)CCC5=CC=C(C=C5)O)O
SMILES (Isomeric) CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC=C(C=C4)OC)OC)O)C(=O)CCC5=CC=C(C=C5)O)O
InChI InChI=1S/C35H32O11/c1-17-29(40)27(24(37)14-7-18-5-10-20(36)11-6-18)30(41)23(32(17)44-3)15-22-25(38)16-26(39)28-31(42)35(45-4)33(46-34(22)28)19-8-12-21(43-2)13-9-19/h5-6,8-13,16,36,38-41H,7,14-15H2,1-4H3
InChI Key WOICJAHVTWLKQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H32O11
Molecular Weight 628.60 g/mol
Exact Mass 628.19446183 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[[2,4-Dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxy-5-methylphenyl]methyl]-5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7158 71.58%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.7631 76.31%
OATP1B3 inhibitior + 0.8696 86.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.8184 81.84%
P-glycoprotein substrate + 0.5786 57.86%
CYP3A4 substrate + 0.6698 66.98%
CYP2C9 substrate - 0.5701 57.01%
CYP2D6 substrate - 0.8122 81.22%
CYP3A4 inhibition - 0.7373 73.73%
CYP2C9 inhibition - 0.5591 55.91%
CYP2C19 inhibition - 0.6656 66.56%
CYP2D6 inhibition - 0.8020 80.20%
CYP1A2 inhibition + 0.6560 65.60%
CYP2C8 inhibition + 0.8982 89.82%
CYP inhibitory promiscuity + 0.5055 50.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8736 87.36%
Skin irritation - 0.8065 80.65%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis + 0.5863 58.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7656 76.56%
Micronuclear - 0.5141 51.41%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9402 94.02%
Acute Oral Toxicity (c) III 0.4784 47.84%
Estrogen receptor binding + 0.8780 87.80%
Androgen receptor binding + 0.8339 83.39%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding + 0.8090 80.90%
Aromatase binding + 0.5695 56.95%
PPAR gamma + 0.6556 65.56%
Honey bee toxicity - 0.7592 75.92%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7931 79.31%

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 99.11% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.01% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.55% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.78% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.46% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.37% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.44% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.87% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 90.34% 94.73%
CHEMBL4208 P20618 Proteasome component C5 89.76% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.82% 86.92%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.32% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.66% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.71% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.51% 93.65%
CHEMBL2535 P11166 Glucose transporter 82.01% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.24% 94.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102066682
LOTUS LTS0006953
wikiData Q105309512