Natural Product: NPC111929

Natural Product ID:  NPC111929
Common Name:   Afzelin
IUPAC Name:   5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Synonyms:   Afzelin
Molecular Formula:   C21H20O10
Standard InCHIKey:  SOSLMHZOJATCCP-AEIZVZFYSA-N
Standard InCHI:  InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
Canonical SMILES:  Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)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 NPC111929 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 NPC111929 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   5316673
ChEMBL   CHEMBL240528
ZINC  

Physicochemical Properties

Molecular Weight:  432.11
ALogP:  -3.9318
MLogP:  2.67
XLogP:  0.883
# Rotatable Bonds:  10
Polar Surface Area:  166.14
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  4
# Heavy Atoms:  31

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Similar NPs/Drugs