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(1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone

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 f5bd1683-99de-4b64-b121-a8d6f5bf190c
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone
SMILES (Canonical) CC1=C2C3=C(C(=C(C=C3C(=O)OC4C(C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1=C2C3=C(C(=C(C=C3C(=O)O[C@H]4[C@H]([C@@H]5[C@H]6[C@H](C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H,1H3/t31-,33+,34-,35-,41+/m0/s1
InChI Key OUNHKQBQJSGXFP-DETWZLIYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O25
Molecular Weight 918.60 g/mol
Exact Mass 918.07631631 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,19R,41R,45S)-7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone

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 96.25% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.10% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.55% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.92% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.84% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.56% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.08% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.43% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.54% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.17% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.36% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 80.99% 96.00%

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.
Quercus robur

Cross-Links

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PubChem 162962893
LOTUS LTS0104599
wikiData Q105200300