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Glyceocarpin

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 bdbbb342-94c9-4544-b1e1-be3cb21cf4fc
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name (6aS,11aS)-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILES (Canonical) CC(=CCC1=CC2=C(C=C1O)OCC3(C2OC4=C3C=CC(=C4)O)O)C
SMILES (Isomeric) CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C
InChI InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
InChI Key TUXXPRXOVFCNPC-VQTJNVASSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20O5
Molecular Weight 340.40 g/mol
Exact Mass 340.13107373 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 3.10

Synonyms

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77979-22-7
2-dimethylallylglycinol
UNII-5F05942M1R
2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan
5F05942M1R
6H-Benzofuro(3,2-C)(1)benzopyran-3,6a,9(11ah)-triol, 2-(3-methyl-2-butenyl)-, (6as-cis)-
6H-Benzofuro(3,2-C)(1)benzopyran-3,6a,9(11ah)-triol, 2-(3-methyl-2-buten-1-yl)-, (6aS,11aS)-
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol
(+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Glyceocarpin

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 99.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.39% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.46% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.59% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.85% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.48% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.34% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.58% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.22% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.65% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.18% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.87% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.88% 85.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.40% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.00% 99.15%

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.
Glycine max

Cross-Links

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PubChem 10617107
LOTUS LTS0252427
wikiData Q27121915