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3-(4-methoxyphenyl)-1-[(9S)-1,6,7-trihydroxy-9-[(2S,3R)-4-(4-hydroxyphenyl)-3-methylbutan-2-yl]-3-methoxy-9H-xanthen-2-yl]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 bc4b8f50-2590-40ef-8903-db568610b74c
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
IUPAC Name 3-(4-methoxyphenyl)-1-[(9S)-1,6,7-trihydroxy-9-[(2S,3R)-4-(4-hydroxyphenyl)-3-methylbutan-2-yl]-3-methoxy-9H-xanthen-2-yl]propan-1-one
SMILES (Canonical) CC(CC1=CC=C(C=C1)O)C(C)C2C3=CC(=C(C=C3OC4=CC(=C(C(=C24)O)C(=O)CCC5=CC=C(C=C5)OC)OC)O)O
SMILES (Isomeric) C[C@H](CC1=CC=C(C=C1)O)[C@H](C)[C@H]2C3=CC(=C(C=C3OC4=CC(=C(C(=C24)O)C(=O)CCC5=CC=C(C=C5)OC)OC)O)O
InChI InChI=1S/C35H36O8/c1-19(15-22-5-10-23(36)11-6-22)20(2)32-25-16-27(38)28(39)17-29(25)43-31-18-30(42-4)33(35(40)34(31)32)26(37)14-9-21-7-12-24(41-3)13-8-21/h5-8,10-13,16-20,32,36,38-40H,9,14-15H2,1-4H3/t19-,20+,32+/m1/s1
InChI Key PTAWTGMGXRUBSS-UEKCHLGVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36O8
Molecular Weight 584.70 g/mol
Exact Mass 584.24101810 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 7.09
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-methoxyphenyl)-1-[(9S)-1,6,7-trihydroxy-9-[(2S,3R)-4-(4-hydroxyphenyl)-3-methylbutan-2-yl]-3-methoxy-9H-xanthen-2-yl]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 + 0.8527 85.27%
Caco-2 - 0.8182 81.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7106 71.06%
OATP2B1 inhibitior + 0.5650 56.50%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9516 95.16%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.8826 88.26%
P-glycoprotein substrate + 0.5684 56.84%
CYP3A4 substrate + 0.6490 64.90%
CYP2C9 substrate + 0.5976 59.76%
CYP2D6 substrate - 0.7989 79.89%
CYP3A4 inhibition - 0.9250 92.50%
CYP2C9 inhibition - 0.8673 86.73%
CYP2C19 inhibition - 0.7672 76.72%
CYP2D6 inhibition - 0.7647 76.47%
CYP1A2 inhibition + 0.8303 83.03%
CYP2C8 inhibition + 0.8576 85.76%
CYP inhibitory promiscuity - 0.7663 76.63%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7072 70.72%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7580 75.80%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8795 87.95%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9200 92.00%
Acute Oral Toxicity (c) III 0.6479 64.79%
Estrogen receptor binding + 0.8787 87.87%
Androgen receptor binding + 0.7995 79.95%
Thyroid receptor binding + 0.6168 61.68%
Glucocorticoid receptor binding + 0.8359 83.59%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7293 72.93%
Honey bee toxicity - 0.7648 76.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9055 90.55%

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 98.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.54% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.65% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.37% 95.17%
CHEMBL4208 P20618 Proteasome component C5 92.57% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.12% 99.15%
CHEMBL2535 P11166 Glucose transporter 91.46% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL1255126 O15151 Protein Mdm4 89.38% 90.20%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.27% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.75% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.57% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.86% 95.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.38% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.51% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.88% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.49% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.21% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.36% 85.31%

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 laevis

Cross-Links

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PubChem 162975894
LOTUS LTS0239310
wikiData Q105214529