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20-(2,4-Dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-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 d386592d-107d-4c7d-8e30-cb34cebb1eaf
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans
IUPAC Name 20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one
SMILES (Canonical) CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC6=C(C(=C25)O)C(=O)C7(C(O6)(C8=C(O7)C=C(C=C8)O)CC=C(C)C)O)C9=C(C=C(C=C9)O)O
SMILES (Isomeric) CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC6=C(C(=C25)O)C(=O)C7(C(O6)(C8=C(O7)C=C(C=C8)O)CC=C(C)C)O)C9=C(C=C(C=C9)O)O
InChI InChI=1S/C40H34O11/c1-18(2)10-11-38-27-9-6-22(43)16-30(27)51-40(38,47)37(46)34-32(48-38)17-31-33(36(34)45)25-13-19(3)12-24-23-7-4-21(42)15-29(23)49-39(50-31,35(24)25)26-8-5-20(41)14-28(26)44/h4-10,13-17,24-25,35,41-45,47H,11-12H2,1-3H3
InChI Key QMGLDLTUYZARMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H34O11
Molecular Weight 690.70 g/mol
Exact Mass 690.21011190 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20-(2,4-Dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-enyl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.02,18.04,16.06,14.08,13.022,27.028,32]dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-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 99.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.95% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.87% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.46% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.99% 100.00%
CHEMBL4208 P20618 Proteasome component C5 88.24% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.94% 94.73%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.40% 91.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.17% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.96% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.20% 94.62%
CHEMBL4581 P52732 Kinesin-like protein 1 82.26% 93.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.21% 82.38%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.67% 85.00%

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.
Morus cathayana

Cross-Links

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PubChem 162974054
LOTUS LTS0258326
wikiData Q105223962