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10-[5,13-Bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-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]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-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 c6051250-747d-4201-97d6-922b5fb0bbd2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 10-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-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]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
SMILES (Canonical) C1C2C(C(OC3=C(C(=CC(=C23)OC1=O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C2C(C(OC3=C(C(=CC(=C23)OC1=O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C47H36O19/c48-18-10-26(55)34-30(11-18)65-47(17-3-6-22(51)25(54)9-17)46(61)39(34)37-31(66-47)14-28(57)36-38(41(60)43(64-45(36)37)16-2-5-21(50)24(53)8-16)35-27(56)13-29-33-19(12-32(58)62-29)40(59)42(63-44(33)35)15-1-4-20(49)23(52)7-15/h1-11,13-14,19,38-43,46,48-57,59-61H,12H2
InChI Key NHIZNZFPJBEXMQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H36O19
Molecular Weight 904.80 g/mol
Exact Mass 904.18507891 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5,13-Bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-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]-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-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 99.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.02% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.60% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.21% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.07% 96.12%
CHEMBL236 P41143 Delta opioid receptor 87.83% 99.35%
CHEMBL233 P35372 Mu opioid receptor 86.34% 97.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.14% 99.15%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 84.86% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.53% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.49% 93.04%
CHEMBL4208 P20618 Proteasome component C5 80.40% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.19% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.18% 93.40%

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 14889233
LOTUS LTS0184604
wikiData Q105179399