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Neobudofficide

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 1d89402e-83b6-415c-921c-568067c0e15a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12?,13?,21?,23-,24-,25+,26?,27?,28-,29-,30-,31?,32+,33-,34+/m0/s1
InChI Key XQQFUXJSLVWQSS-UOMQSTFGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H42O18
Molecular Weight 738.70 g/mol
Exact Mass 738.23711449 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -1.60

Synonyms

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Acacetin 7-(2G-rhamnosyl)-rutinoside
LMPK12110463

2D Structure

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2D Structure of Neobudofficide

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 99.71% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.08% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.81% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.21% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.21% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.48% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 91.03% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.33% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 89.73% 93.31%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.37% 81.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.14% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.58% 96.09%
CHEMBL4208 P20618 Proteasome component C5 85.37% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL3194 P02766 Transthyretin 84.45% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.43% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.42% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.98% 83.57%

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.
Buddleja officinalis
Staphylea arguta

Cross-Links

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PubChem 44257901
NPASS NPC134340