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[(2R,3R,4R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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 e12695ed-22bc-4f96-8a04-c9a76f7d4d34
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R,4R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O
InChI InChI=1S/C37H30O18/c38-14-7-17(40)27-26(8-14)53-34(12-3-21(44)31(50)22(45)4-12)36(55-37(52)13-5-23(46)32(51)24(47)6-13)29(27)28-18(41)10-16(39)15-9-25(48)33(54-35(15)28)11-1-19(42)30(49)20(43)2-11/h1-8,10,25,29,33-34,36,38-51H,9H2/t25-,29-,33-,34-,36-/m1/s1
InChI Key NBZYDZSLODGCDT-FLUVFVQYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H30O18
Molecular Weight 762.60 g/mol
Exact Mass 762.14321410 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8367 83.67%
Caco-2 - 0.9157 91.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5726 57.26%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.7945 79.45%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8510 85.10%
P-glycoprotein inhibitior + 0.7211 72.11%
P-glycoprotein substrate - 0.6555 65.55%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7126 71.26%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9429 94.29%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.9403 94.03%
CYP2C8 inhibition + 0.7665 76.65%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6306 63.06%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8745 87.45%
Skin irritation - 0.6568 65.68%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8455 84.55%
Micronuclear + 0.8759 87.59%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7526 75.26%
Acute Oral Toxicity (c) IV 0.4212 42.12%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.8000 80.00%
Thyroid receptor binding + 0.5779 57.79%
Glucocorticoid receptor binding + 0.5858 58.58%
Aromatase binding - 0.5953 59.53%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.7838 78.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8606 86.06%

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 99.40% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.01% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.11% 96.09%
CHEMBL3194 P02766 Transthyretin 92.44% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.46% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL236 P41143 Delta opioid receptor 89.86% 99.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.89% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 88.55% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.39% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.15% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.65% 90.00%
CHEMBL233 P35372 Mu opioid receptor 85.97% 97.93%
CHEMBL2581 P07339 Cathepsin D 85.84% 98.95%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.20% 96.12%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 83.16% 95.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.28% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.83% 96.37%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.32% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.11% 95.89%

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.
Phyllanthus emblica

Cross-Links

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PubChem 21769479
LOTUS LTS0090528
wikiData Q105177091