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Ophionin

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 549ff31f-0428-494a-858c-629bacca9f4b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC6C(C(C(C(O6)CO)O)O)O)O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)OC)O)O)O[C@H]7[C@@H](C([C@@H](C(O7)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C40H52O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-34,36-42,45,47-56H,8-10H2,1-2H3,(H2-,43,44,46)/p+1/t11?,20?,21?,22?,23-,25+,26+,27+,28-,29-,30?,31?,32?,33?,34+,36?,37+,38+,39-,40+/m0/s1
InChI Key QHDCPPXCUWSBAX-CBFURUBESA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H53O26+
Molecular Weight 949.80 g/mol
Exact Mass 949.28250679 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP 0.00

Synonyms

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LMPK12010354

2D Structure

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2D Structure of Ophionin

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 99.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.36% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.87% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.86% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.73% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.41% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 91.22% 94.75%
CHEMBL2581 P07339 Cathepsin D 90.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.28% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.14% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.38% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 83.95% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.48% 99.15%
CHEMBL3194 P02766 Transthyretin 82.40% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.32% 86.92%
CHEMBL4208 P20618 Proteasome component C5 80.62% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.36% 89.62%

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.
Ophiopogon jaburan

Cross-Links

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PubChem 44256959
LOTUS LTS0028408
wikiData Q105220862