(Rac)-Byakangelicin

Details

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Internal ID aa8d1055-a599-4d82-aafa-360ac5469c04
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
IUPAC Name 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
SMILES (Canonical) CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
SMILES (Isomeric) CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
InChI InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3
InChI Key PKRPFNXROFUNDE-UHFFFAOYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C17H18O7
Molecular Weight 334.30 g/mol
Exact Mass 334.10525291 g/mol
Topological Polar Surface Area (TPSA) 98.40 Ų
XlogP 1.60

Synonyms

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19573-01-4
Byakangellicin
Mukurozidiol
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
AC1LDCJL
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
DTXSID00346879
CHEBI:168880
HMS3339E03
HY-N0075
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (Rac)-Byakangelicin

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
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.20% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.23% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.83% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.28% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.35% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.19% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.55% 96.09%
CHEMBL2535 P11166 Glucose transporter 84.51% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.70% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.13% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.42% 94.03%

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.
Angelica dahurica
Angelica japonica
Angelica komarovii
Angelica pubescens
Angelica tarokoensis
Angelica tatianae
Citrus medica
Dorstenia gigas
Thamnosma montana
Thamnosma rhodesica

Cross-Links

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PubChem 616063
LOTUS LTS0163534
wikiData Q105210588