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Trans-3-hydroxycinnamate

2D Structure
3D Structure
Source:
General
Identifier MM17587
SMILES O=C(O)C=Cc1cccc(O)c1
InChIKey KKSDGJDHHZEWEP-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
Trans-4-hydroxycinnamate
Similarity: 0.7407
Similarity to Trans-4-hydroxycinnamate
Tanimoto metric 0.7407
Cosine metric 0.8528
Dice metric 0.8511
MW:
164.16
PI:
1
Total passive interactions
Trans-3-hydroxycinnamate
 1
Trans-4-hydroxycinnamate
 1
LogP:
1.49
AI:
1
Total active interactions
Trans-3-hydroxycinnamate
 1
Trans-4-hydroxycinnamate
 1
Cinnamic Acid
Similarity: 0.655
Similarity to Cinnamic Acid
Tanimoto metric 0.655
Cosine metric 0.8093
Dice metric 0.7915
MW:
148.16
PI:
4
Total passive interactions
Trans-3-hydroxycinnamate
 1
Cinnamic Acid
 4
LogP:
1.78
AI:
1
Total active interactions
Trans-3-hydroxycinnamate
 1
Cinnamic Acid
 1
2-methoxy-4-[(E)-prop-1-enyl]phenol
Similarity: 0.5236
Similarity to 2-methoxy-4-[(E)-prop-1-enyl]phenol
Tanimoto metric 0.5236
Cosine metric 0.6918
Dice metric 0.6874
MW:
164.2
PI:
5
Total passive interactions
Trans-3-hydroxycinnamate
 1
2-methoxy-4-[(E)-prop-1-enyl]phenol
 5
LogP:
2.43
AI:
0
Total active interactions
Trans-3-hydroxycinnamate
 1
2-methoxy-4-[(E)-prop-1-enyl]phenol
 0
+11 more

No data

Methods

Computed
QSAR

No data

Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC16A1
Non-inhibitor
3.6

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