Natural Product: NPC320847

Natural Product ID:  NPC320847
Common Name:   3-(6-Hydroxy-2,5,7,8-Tetramethyl-3,4-Dihydrochromen-2-Yl)Propanoic Acid
IUPAC Name:   3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propanoic acid
Synonyms:   TCMDC-131686
Molecular Formula:   C16H22O4
Standard InCHIKey:  AXODOWFEFKOVSH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)
Canonical SMILES:  OC(=O)CCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C
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 NPC320847 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 NPC320847 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   9943542
ChEMBL   CHEMBL527285
ZINC  

Physicochemical Properties

Molecular Weight:  278.15
ALogP:  1.8348
MLogP:  2.78
XLogP:  2.272
# Rotatable Bonds:  9
Polar Surface Area:  66.76
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  20

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Similar NPs/Drugs