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Herbarin

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 75a5f5fa-9447-4e86-95a4-df246c50ea08
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name 3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
SMILES (Canonical) CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O
SMILES (Isomeric) CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O
InChI InChI=1S/C16H16O6/c1-16(19)6-10-11(7-22-16)15(18)13-9(14(10)17)4-8(20-2)5-12(13)21-3/h4-5,19H,6-7H2,1-3H3
InChI Key MQWLANHTCHDMAR-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C16H16O6
Molecular Weight 304.29 g/mol
Exact Mass 304.09468823 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 0.80

Synonyms

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36379-67-6
3-hydroxy-7,9-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
3-Hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
DTXSID70957714
MFCD08274581
AKOS030213199
BS-1592
1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3-hydroxy-7,9-dimethoxy-3-methyl-
3-Hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione

2D Structure

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2D Structure of Herbarin

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 96.44% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.30% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.09% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.40% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.89% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.79% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.62% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.74% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.57% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.97% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.68% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.52% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.79% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.71% 91.19%

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.
Gnetum hainanense

Cross-Links

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PubChem 3084629
LOTUS LTS0094033
wikiData Q104986460