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(2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-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 35341028-30bd-4f6b-8314-290f24b6631e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-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(=C(C(=C2)O)C3C(C(OC4=C(C=CC(=C34)O)C5C(C(OC6=C5C(=CC7=C6C(CC(=O)O7)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C=CC(=C34)O)[C@@H]5[C@H]([C@H](OC6=C5C(=CC7=C6[C@@H](CC(=O)O7)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C54H44O20/c55-26-6-1-19(11-31(26)60)24-16-40(67)71-39-18-36(65)45-42(48(69)51(74-54(45)41(24)39)21-3-8-28(57)33(62)13-21)23-5-10-30(59)44-46(49(70)52(73-53(23)44)22-4-9-29(58)34(63)14-22)43-35(64)17-38-25(47(43)68)15-37(66)50(72-38)20-2-7-27(56)32(61)12-20/h1-14,17-18,24,37,42,46,48-52,55-66,68-70H,15-16H2/t24-,37-,42-,46-,48+,49+,50+,51+,52+/m0/s1
InChI Key LWBKRPLLBBALDD-DBQMMTMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H44O20
Molecular Weight 1012.90 g/mol
Exact Mass 1012.24259379 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-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 (%)
No predicted properties yet!

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 99.85% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.74% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.07% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.61% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.59% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.12% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.61% 96.37%
CHEMBL1951 P21397 Monoamine oxidase A 86.33% 91.49%
CHEMBL2535 P11166 Glucose transporter 86.24% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 84.92% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.67% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.02% 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 163016578
LOTUS LTS0015469
wikiData Q105158191