Natural Product: NPC100921

Natural Product ID:  NPC100921
Common Name:   Tonkinecin
IUPAC Name:   (2S)-4-[(3S,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
Synonyms:   Tonkinecin
Molecular Formula:   C37H68O6
Standard InCHIKey:  BJNHGCXQPCYJLU-CXPQHEJVSA-N
Standard InCHI:  InChI=1S/C37H68O6/c1-3-4-5-6-7-8-11-14-17-20-23-33(39)35-27-28-36(43-35)34(40)24-21-18-15-12-9-10-13-16-19-22-32(38)26-25-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32-,33+,34+,35+,36+/m0/s1
Canonical SMILES:  CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC[C@@H](CCC1=C[C@@H](OC1=O)C)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 NPC100921 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 NPC100921 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   177289
ChEMBL   CHEMBL443402
ZINC  

Physicochemical Properties

Molecular Weight:  608.50
ALogP:  -8.6913
MLogP:  4.87
XLogP:  11.463
# Rotatable Bonds:  33
Polar Surface Area:  96.22
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  43

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Similar NPs/Drugs