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Chondrochloren A

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 21b9aa2c-030c-4f64-825f-c9774876f0a3
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name (E,2R,3R,4R,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
SMILES (Canonical) CCCCC(C)C(C(C)C(=O)C(=CC(C(C(C(=O)NC=CC1=CC(=C(C=C1)O)Cl)OC)O)OC)C)O
SMILES (Isomeric) CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\C1=CC(=C(C=C1)O)Cl)OC)O)OC)/C)O
InChI InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34)/b13-12-,17-14+/t16-,18+,22-,23+,25-,26-/m1/s1
InChI Key FYBGSKAWXCBCIQ-JRAUAZSASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40ClNO7
Molecular Weight 526.10 g/mol
Exact Mass 525.2493303 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.00

Synonyms

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CHEBI:132426
(E,2R,3R,4R,8S,9S,10R)-N-((Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl)-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
(E,2R,3R,4R,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
RefChem:125776
(2R,3R,4R,5E,8S,9S,10R)-N-[(Z)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-3,9-dihydroxy-2,4-dimethoxy-6,8,10-trimethyl-7-oxotetradec-5-enamide
SCHEMBL29885266
C22939

2D Structure

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2D Structure of Chondrochloren A

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 98.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.52% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.04% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.92% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.91% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.10% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.11% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.71% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.52% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.94% 92.88%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.77% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.89% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.03% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.74% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL3194 P02766 Transthyretin 83.90% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.49% 91.19%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.08% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.04% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11731091
LOTUS LTS0126342
wikiData Q27225570