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Kadsurenin D

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 f3676a6b-d503-4236-8581-4e94fcb5a33f
Taxonomy Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
IUPAC Name (1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
SMILES (Canonical) CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC
InChI InChI=1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18-,21-/m1/s1
InChI Key IYEJIWMVJJRSMG-RQJAOHDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O5
Molecular Weight 356.40 g/mol
Exact Mass 356.16237386 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 3.60

Synonyms

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140669-89-2
(1S,5S,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
AKOS032949029
Bicyclo[3.2.1]oct-3-ene-2,8-dione, 7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-(2-propen-1-yl)-, (1S,5S,6R,7R)-

2D Structure

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2D Structure of Kadsurenin D

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.63% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.48% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.59% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 88.24% 90.20%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.12% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.64% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.60% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.91% 93.40%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.83% 96.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.07% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.65% 90.00%
CHEMBL2535 P11166 Glucose transporter 81.08% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.33% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.21% 97.05%

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.
Nectandra grandiflora

Cross-Links

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PubChem 91884949
LOTUS LTS0109255
wikiData Q105122694