Natural Product: NPC168799

Natural Product ID:  NPC168799
Common Name:   Methyl Rosmarinate
IUPAC Name:   methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Synonyms:   Methyl Rosmarinate
Molecular Formula:   C19H18O8
Standard InCHIKey:  XHALVRQBZGZHFE-BBOMDTFKSA-N
Standard InCHI:  InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
Canonical SMILES:  COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC168799 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC168799 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   6479915
ChEMBL   CHEMBL241405
ZINC  

Physicochemical Properties

Molecular Weight:  374.10
ALogP:  -1.6547
MLogP:  2.67
XLogP:  2.404
# Rotatable Bonds:  13
Polar Surface Area:  133.52
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  27

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Similar NPs/Drugs