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Panduratin

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 f6d8f8fc-4f77-463a-92cb-619c41308836
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (2,6-dihydroxy-4-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILES (Canonical) CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3
SMILES (Isomeric) CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3
InChI InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3
InChI Key LYDZCXVWCFJAKQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O4
Molecular Weight 406.50 g/mol
Exact Mass 406.21440943 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.00

Synonyms

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Nicolaioidesin A
(.+/-.)-Nicolaioidesin A
LYDZCXVWCFJAKQ-UHFFFAOYSA-N
XP180835
(2,6-Dihydroxy-4-methoxyphenyl)((1R,2R,3R)-4-methyl-3-(3-methylbut-2-en-1-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-yl)methanone
Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,2R,6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl]-, rel-
Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,2R,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-, rel-

2D Structure

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2D Structure of Panduratin

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 98.81% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.64% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.97% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.94% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.42% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.54% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.55% 95.50%
CHEMBL4208 P20618 Proteasome component C5 87.84% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.25% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.10% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.95% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.58% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.73% 94.62%

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.
Boesenbergia rotunda
Renealmia nicolaioides

Cross-Links

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PubChem 91192388
LOTUS LTS0181326
wikiData Q105159242