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2,10-bis(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-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 473da31c-cc65-4edc-ba09-5275407f2f24
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2,10-bis(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C5C(CC(=O)OC5=C(C(=C34)O)C6C(C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C5C(CC(=O)OC5=C(C(=C34)O)C6C(C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C54H44O21/c55-22-13-34(65)40-37(14-22)72-50(20-3-7-27(58)32(63)11-20)47(70)42(40)44-46(69)45-43(41-35(66)17-29(60)24-15-36(67)49(74-52(24)41)19-2-6-26(57)31(62)10-19)48(71)51(21-4-8-28(59)33(64)12-21)75-54(45)39-23(16-38(68)73-53(39)44)18-1-5-25(56)30(61)9-18/h1-14,17,23,36,42-43,47-51,55-67,69-71H,15-16H2
InChI Key QICJRPKJCWDGPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H44O21
Molecular Weight 1028.90 g/mol
Exact Mass 1028.23750841 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.59
H-Bond Acceptor 21
H-Bond Donor 16
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,10-bis(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8548 85.48%
Caco-2 - 0.8932 89.32%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5595 55.95%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior - 0.3362 33.62%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8741 87.41%
P-glycoprotein inhibitior + 0.7098 70.98%
P-glycoprotein substrate - 0.6409 64.09%
CYP3A4 substrate + 0.6661 66.61%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.7026 70.26%
CYP3A4 inhibition - 0.8276 82.76%
CYP2C9 inhibition - 0.9538 95.38%
CYP2C19 inhibition - 0.9609 96.09%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9573 95.73%
CYP2C8 inhibition + 0.7530 75.30%
CYP inhibitory promiscuity - 0.9595 95.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6694 66.94%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.5947 59.47%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8736 87.36%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8014 80.14%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6508 65.08%
Acute Oral Toxicity (c) IV 0.4926 49.26%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7748 77.48%
Thyroid receptor binding + 0.5543 55.43%
Glucocorticoid receptor binding - 0.5091 50.91%
Aromatase binding - 0.5276 52.76%
PPAR gamma + 0.6997 69.97%
Honey bee toxicity - 0.7314 73.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8410 84.10%

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 99.79% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 94.26% 96.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.67% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.91% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.49% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.39% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.13% 99.15%
CHEMBL2535 P11166 Glucose transporter 89.42% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 88.85% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.80% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.71% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.51% 85.11%
CHEMBL4208 P20618 Proteasome component C5 82.39% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.93% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.38% 86.33%

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.
Kandelia candel

Cross-Links

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PubChem 16181821
LOTUS LTS0030510
wikiData Q105221302