(2,6-dihydroxy-3,4-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

Details

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Internal ID e3ba1b5a-580f-4661-bb9a-c1675217a57d
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (2,6-dihydroxy-3,4-dimethoxyphenyl)-[(1R,2S,6R)-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)OC)O)C3=CC=CC=C3
SMILES (Isomeric) CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C(=C(C=C2O)OC)OC)O)C3=CC=CC=C3
InChI InChI=1S/C27H32O5/c1-16(2)11-13-19-17(3)12-14-20(18-9-7-6-8-10-18)23(19)25(29)24-21(28)15-22(31-4)27(32-5)26(24)30/h6-12,15,19-20,23,28,30H,13-14H2,1-5H3/t19-,20+,23-/m1/s1
InChI Key LCZZAPQMQRPJJJ-ZRCGQRJVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O5
Molecular Weight 436.50 g/mol
Exact Mass 436.22497412 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 5.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,6-dihydroxy-3,4-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

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 99.00% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.22% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.48% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.22% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.92% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.19% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.98% 99.15%
CHEMBL2581 P07339 Cathepsin D 82.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.55% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.09% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.98% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%

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.
Uvaria scheffleri

Cross-Links

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PubChem 14585490
LOTUS LTS0148818
wikiData Q105150110