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7-hydroxy-3-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-2-(2-hydroxy-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 be45654b-8a32-4e83-b44e-fe4a64fb7586
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids
IUPAC Name 7-hydroxy-3-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-2-(2-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H26O9/c1-38-20-6-8-21(25(35)12-20)32-30(31(37)22-7-5-19(34)11-29(22)41-32)24-13-23(26(36)14-28(24)39-2)17-9-16-3-4-18(33)10-27(16)40-15-17/h3-8,10-14,17,33-36H,9,15H2,1-2H3/t17-/m0/s1
InChI Key SHHHLDBWHWIUDC-KRWDZBQOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H26O9
Molecular Weight 554.50 g/mol
Exact Mass 554.15768240 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 9
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 7-hydroxy-3-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-2-(2-hydroxy-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 + 0.9569 95.69%
Caco-2 - 0.7583 75.83%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.9135 91.35%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9718 97.18%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9147 91.47%
P-glycoprotein inhibitior + 0.9035 90.35%
P-glycoprotein substrate + 0.8059 80.59%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 0.6172 61.72%
CYP2D6 substrate - 0.7102 71.02%
CYP3A4 inhibition - 0.5832 58.32%
CYP2C9 inhibition + 0.7698 76.98%
CYP2C19 inhibition + 0.8604 86.04%
CYP2D6 inhibition - 0.7029 70.29%
CYP1A2 inhibition + 0.6637 66.37%
CYP2C8 inhibition + 0.7009 70.09%
CYP inhibitory promiscuity + 0.7434 74.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.7105 71.05%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8678 86.78%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9723 97.23%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8629 86.29%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5040 50.40%
skin sensitisation - 0.9408 94.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6648 66.48%
Acute Oral Toxicity (c) III 0.5009 50.09%
Estrogen receptor binding + 0.9086 90.86%
Androgen receptor binding + 0.8712 87.12%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding + 0.8990 89.90%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.6853 68.53%
Honey bee toxicity - 0.7341 73.41%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9353 93.53%

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 99.63% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.31% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 97.21% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.13% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.26% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.05% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.00% 99.17%
CHEMBL4208 P20618 Proteasome component C5 90.76% 90.00%
CHEMBL2535 P11166 Glucose transporter 90.57% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.24% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.57% 86.33%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 88.64% 96.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.35% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 86.51% 93.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.00% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 85.62% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.44% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.91% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.47% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.24% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.93% 95.89%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.92% 95.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.33% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.50% 91.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.34% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.89% 96.00%
CHEMBL217 P14416 Dopamine D2 receptor 81.00% 95.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.83% 97.14%
CHEMBL3194 P02766 Transthyretin 80.82% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.32% 91.19%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.04% 95.78%

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 21672562
LOTUS LTS0255244
wikiData Q105252973