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Trans-4-hydroxycinnamate

2D Structure
3D Structure
Source:
General
Identifier MM17586
SMILES O=C(O)C=Cc1ccc(O)cc1
InChIKey NGSWKAQJJWESNS-UHFFFAOYSA-N
MW [Da] 164.16

Automatically obtained from RDkit software.
LogP 1.49

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Cinnamic Acid
Similarity: 0.7443
Similarity to Cinnamic Acid
Tanimoto metric 0.7443
Cosine metric 0.8627
Dice metric 0.8534
MW:
148.16
PI:
4
Total passive interactions
Trans-4-hydroxycinnamate
 1
Cinnamic Acid
 4
LogP:
1.78
AI:
1
Total active interactions
Trans-4-hydroxycinnamate
 1
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Trans-3-hydroxycinnamate
Similarity: 0.7407
Similarity to Trans-3-hydroxycinnamate
Tanimoto metric 0.7407
Cosine metric 0.8528
Dice metric 0.8511
MW:
164.16
PI:
1
Total passive interactions
Trans-4-hydroxycinnamate
 1
Trans-3-hydroxycinnamate
 1
LogP:
1.49
AI:
1
Total active interactions
Trans-4-hydroxycinnamate
 1
Trans-3-hydroxycinnamate
 1
Chembl600469
Similarity: 0.6263
Similarity to Chembl600469
Tanimoto metric 0.6263
Cosine metric 0.7914
Dice metric 0.7702
MW:
194.19
PI:
0
Total passive interactions
Trans-4-hydroxycinnamate
 1
Chembl600469
 0
LogP:
1.46
AI:
0
Total active interactions
Trans-4-hydroxycinnamate
 1
Chembl600469
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+7 more

No data

Methods

Computed
QSAR

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC16A1
Non-inhibitor
4.3

Poole RC, Halestrap AP.: Transport of lactate and other monocarboxylates across mammalian plasma membranes. Am J Physiol, Volume 264 (4 pt 1), 1993

Poole RC, Halestrap AP.: Transport of lactate and other monocarboxylates across mammalian plasma membranes. Am J Physiol, Volume 264 (4 pt 1), 1993

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015