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2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetic acid

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 d8d9b1a6-fd09-4415-8037-bf7ffa739103
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILES (Canonical) C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)CC(=O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1[C@@H]2[C@@H]([C@H](C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=C4C(=CC6=C5[C@@H]7[C@H]([C@](O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)CC(=O)O)O)O
InChI InChI=1S/C47H38O17/c48-21-7-1-18(2-8-21)42-40(58)25(15-32(56)57)33-27(53)16-28(54)35(44(33)61-42)38-36-29(55)17-31-37(45(36)62-43(41(38)59)19-3-9-22(49)10-4-19)39-34-26(52)13-24(51)14-30(34)63-47(64-31,46(39)60)20-5-11-23(50)12-6-20/h1-14,16-17,25,38-43,46,48-55,58-60H,15H2,(H,56,57)/t25-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1
InChI Key FENBOJNMIIQIMX-WBXSQALJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H38O17
Molecular Weight 874.80 g/mol
Exact Mass 874.21089974 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetic acid

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 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.27% 94.62%
CHEMBL2581 P07339 Cathepsin D 91.64% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.58% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.57% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.90% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.71% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 84.93% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.52% 95.56%
CHEMBL233 P35372 Mu opioid receptor 84.41% 97.93%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.26% 90.93%
CHEMBL3194 P02766 Transthyretin 82.62% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.18% 94.45%
CHEMBL236 P41143 Delta opioid receptor 82.05% 99.35%

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.
Arachniodes carvifolia

Cross-Links

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PubChem 163082778
LOTUS LTS0193851
wikiData Q104994056