Natural Product: NPC161749

Natural Product ID:  NPC161749
Common Name:   Daidzin
IUPAC Name:   3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:   Dadzin; Daidzin
Molecular Formula:   C21H20O9
Standard InCHIKey:  KYQZWONCHDNPDP-QNDFHXLGSA-N
Standard InCHI:  InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)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 NPC161749 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 NPC161749 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   107971
ChEMBL   CHEMBL486422
ZINC  

Physicochemical Properties

Molecular Weight:  416.11
ALogP:  -3.3342
MLogP:  2.78
XLogP:  1.367
# Rotatable Bonds:  9
Polar Surface Area:  145.91
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  30

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Similar NPs/Drugs