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3-[(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-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 61ba324a-2896-4ed7-b953-2962702a0a00
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 3-[(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H28O8/c1-37-21-5-7-23(27(34)13-21)19-9-18-11-25(29(36)15-30(18)39-16-19)26-10-17-3-4-20(33)12-31(17)40-32(26)24-8-6-22(38-2)14-28(24)35/h3-8,11-15,19,33-36H,9-10,16H2,1-2H3/t19-/m0/s1
InChI Key HXDYGXYRNIPKRC-IBGZPJMESA-N
Popularity 2 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-[(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-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 - 0.7377 73.77%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8490 84.90%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior + 0.9770 97.70%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.8855 88.55%
P-glycoprotein substrate + 0.6907 69.07%
CYP3A4 substrate + 0.6654 66.54%
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 + 0.6539 65.39%
CYP inhibitory promiscuity + 0.9376 93.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9113 91.13%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8095 80.95%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8851 88.51%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5685 56.85%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8795 87.95%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.8968 89.68%
Androgen receptor binding + 0.8197 81.97%
Thyroid receptor binding + 0.7100 71.00%
Glucocorticoid receptor binding + 0.7214 72.14%
Aromatase binding + 0.5750 57.50%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.8407 84.07%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6600 66.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL240 Q12809 HERG 94.81% 89.76%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.81% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 93.71% 95.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.63% 99.15%
CHEMBL1907 P15144 Aminopeptidase N 93.09% 93.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.48% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.20% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 89.90% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.24% 93.99%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 88.29% 83.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.95% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.26% 94.00%
CHEMBL4208 P20618 Proteasome component C5 87.04% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.91% 97.53%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.85% 93.40%
CHEMBL2337 P48067 Glycine transporter 1 85.33% 95.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.86% 85.00%
CHEMBL2535 P11166 Glucose transporter 84.78% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.73% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.08% 92.94%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.91% 93.10%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.38% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.19% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.85% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.88% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.46% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.40% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.49% 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.
Dalbergia odorifera

Cross-Links

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PubChem 21672560
LOTUS LTS0065739
wikiData Q105034947