Natural Product: NPC308689

Natural Product ID:  NPC308689
Common Name:   Magnolignan A
IUPAC Name:   (2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
Synonyms:   Magnolignan A
Molecular Formula:   C18H20O4
Standard InCHIKey:  ORPULAPYNPMMAQ-CQSZACIVSA-N
Standard InCHI:  InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1
Canonical SMILES:  C=CCc1ccc(c(c1)c1cc(ccc1O)C[C@H](CO)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 NPC308689 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 NPC308689 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   11066525
ChEMBL   CHEMBL2346748
ZINC  

Physicochemical Properties

Molecular Weight:  300.14
ALogP:  -0.7889
MLogP:  3
XLogP:  2.806
# Rotatable Bonds:  10
Polar Surface Area:  80.92
# H-Bond Aceptor:  2
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  22

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Similar NPs/Drugs