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(2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-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 d2155eec-ac8b-42d9-a1cb-c66a8f855226
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C(=C3O2)C4=C(C=CC(=C4)C5CC(=O)C6=C(O5)C=C(C=C6OC)OC)OC)OC)OC
SMILES (Isomeric) COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)C4=C(C=CC(=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6OC)OC)OC)OC)OC
InChI InChI=1S/C36H34O10/c1-39-21-10-7-19(8-11-21)27-17-25(38)35-31(44-6)18-30(43-5)33(36(35)46-27)23-13-20(9-12-26(23)41-3)28-16-24(37)34-29(42-4)14-22(40-2)15-32(34)45-28/h7-15,18,27-28H,16-17H2,1-6H3/t27-,28-/m0/s1
InChI Key JTFCFFMSKVZIGH-NSOVKSMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34O10
Molecular Weight 626.60 g/mol
Exact Mass 626.21519728 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-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 + 0.9891 98.91%
Caco-2 - 0.6900 69.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7783 77.83%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.9159 91.59%
OATP1B3 inhibitior + 0.9893 98.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9950 99.50%
P-glycoprotein inhibitior + 0.9561 95.61%
P-glycoprotein substrate - 0.7969 79.69%
CYP3A4 substrate + 0.6212 62.12%
CYP2C9 substrate - 0.8256 82.56%
CYP2D6 substrate + 0.3744 37.44%
CYP3A4 inhibition - 0.5408 54.08%
CYP2C9 inhibition - 0.8283 82.83%
CYP2C19 inhibition - 0.7118 71.18%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition + 0.7594 75.94%
CYP2C8 inhibition + 0.4531 45.31%
CYP inhibitory promiscuity + 0.5557 55.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Non-required 0.5654 56.54%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.8282 82.82%
Skin corrosion - 0.9741 97.41%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8760 87.60%
Micronuclear + 0.7059 70.59%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9400 94.00%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.6928 69.28%
Acute Oral Toxicity (c) III 0.5764 57.64%
Estrogen receptor binding + 0.8807 88.07%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.6264 62.64%
Glucocorticoid receptor binding + 0.9019 90.19%
Aromatase binding - 0.5095 50.95%
PPAR gamma + 0.6746 67.46%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8957 89.57%

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 96.20% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.06% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.38% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.38% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.08% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.35% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.29% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.99% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.68% 95.89%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 88.08% 96.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.05% 96.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.46% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL2535 P11166 Glucose transporter 82.93% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.51% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.16% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.95% 92.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.05% 92.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.05% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.83% 95.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.72% 95.71%
CHEMBL1907 P15144 Aminopeptidase N 80.21% 93.31%

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.
There are no matching plants.

Cross-Links

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PubChem 163039099
LOTUS LTS0272898
wikiData Q105134740