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3-[4-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2-methoxyphenyl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

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 a0c30831-44c3-47b3-acbe-724234c2d23c
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids
IUPAC Name 3-[4-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2-methoxyphenyl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol
SMILES (Canonical) COC1=CC(=C(C=C1)C2=C(CC3=C(O2)C=C(C=C3)O)C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC)O
SMILES (Isomeric) COC1=CC(=C(C=C1)C2=C(CC3=C(O2)C=C(C=C3)O)C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC)O
InChI InChI=1S/C32H28O8/c1-37-22-7-8-23(27(35)13-22)32-26(10-18-4-6-21(34)12-30(18)40-32)25-14-24(28(36)15-31(25)38-2)19-9-17-3-5-20(33)11-29(17)39-16-19/h3-8,11-15,19,33-36H,9-10,16H2,1-2H3
InChI Key YXFWBLAAIYJYOB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H28O8
Molecular Weight 540.60 g/mol
Exact Mass 540.17841785 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2-methoxyphenyl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9682 96.82%
Caco-2 - 0.6704 67.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8490 84.90%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9770 97.70%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9282 92.82%
P-glycoprotein inhibitior + 0.8783 87.83%
P-glycoprotein substrate + 0.6808 68.08%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate + 0.5853 58.53%
CYP2D6 substrate + 0.4672 46.72%
CYP3A4 inhibition + 0.5915 59.15%
CYP2C9 inhibition + 0.8076 80.76%
CYP2C19 inhibition + 0.9281 92.81%
CYP2D6 inhibition - 0.6343 63.43%
CYP1A2 inhibition + 0.7898 78.98%
CYP2C8 inhibition + 0.6549 65.49%
CYP inhibitory promiscuity + 0.9376 93.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9113 91.13%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8109 81.09%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8949 89.49%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6060 60.60%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8179 81.79%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.9000 90.00%
Androgen receptor binding + 0.7821 78.21%
Thyroid receptor binding + 0.6943 69.43%
Glucocorticoid receptor binding + 0.8470 84.70%
Aromatase binding + 0.5255 52.55%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.8129 81.29%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9745 97.45%

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
CHEMBL240 Q12809 HERG 99.45% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 97.10% 91.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.80% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.10% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.88% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.84% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.68% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.57% 95.89%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 89.79% 95.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.74% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 88.13% 91.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.38% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 86.09% 93.31%
CHEMBL2337 P48067 Glycine transporter 1 85.75% 95.45%
CHEMBL2535 P11166 Glucose transporter 85.67% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.66% 97.21%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.71% 97.53%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.54% 89.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.45% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.89% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.86% 93.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.37% 92.62%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.26% 83.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.28% 95.53%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.03% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.84% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.68% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.62% 96.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.59% 82.67%

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.
Dalbergia odorifera

Cross-Links

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PubChem 73821019
LOTUS LTS0055915
wikiData Q105367613