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[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

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 b1446bcf-5303-4177-9dbe-5e1834e16042
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C(C2=C(C=C(C=C2)OC)OC1C3=CC(=C(C=C3)OC)OC)C4=C(C=C5C(=C4)C(C(C(O5)C6=CC(=C(C=C6)OC)OC)OC(=O)C)OC(=O)C)OC
SMILES (Isomeric) CC(=O)O[C@H]1[C@H](C2=C(C=C(C=C2)OC)O[C@@H]1C3=CC(=C(C=C3)OC)OC)C4=C(C=C5C(=C4)[C@@H]([C@@H]([C@H](O5)C6=CC(=C(C=C6)OC)OC)OC(=O)C)OC(=O)C)OC
InChI InChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3/t37-,38-,39-,40+,41+,42-/m1/s1
InChI Key HZKNSRSZXKJPGO-WPWLRJLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H44O14
Molecular Weight 772.80 g/mol
Exact Mass 772.27310607 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9701 97.01%
Caco-2 - 0.8000 80.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6857 68.57%
OATP2B1 inhibitior - 0.6947 69.47%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9716 97.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9960 99.60%
P-glycoprotein inhibitior + 0.8891 88.91%
P-glycoprotein substrate - 0.6566 65.66%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate - 0.5888 58.88%
CYP2D6 substrate - 0.7907 79.07%
CYP3A4 inhibition - 0.7086 70.86%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9706 97.06%
CYP1A2 inhibition + 0.6712 67.12%
CYP2C8 inhibition + 0.6638 66.38%
CYP inhibitory promiscuity - 0.5228 52.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4801 48.01%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8634 86.34%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.9387 93.87%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6094 60.94%
Acute Oral Toxicity (c) II 0.5551 55.51%
Estrogen receptor binding + 0.8398 83.98%
Androgen receptor binding + 0.6648 66.48%
Thyroid receptor binding + 0.6402 64.02%
Glucocorticoid receptor binding + 0.8486 84.86%
Aromatase binding + 0.5540 55.40%
PPAR gamma + 0.7620 76.20%
Honey bee toxicity - 0.7930 79.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9597 95.97%

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 98.94% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.56% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.92% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.78% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.76% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.10% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.34% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.71% 92.62%
CHEMBL2581 P07339 Cathepsin D 84.57% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.52% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.52% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.09% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.09% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.79% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.99% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.26% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.02% 92.94%

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.
Acacia fasciculifera

Cross-Links

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PubChem 162868665
LOTUS LTS0003650
wikiData Q105035736