Natural Product: NPC276299

Natural Product ID:  NPC276299
Common Name:   Botryolide-E
IUPAC Name:   [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
Synonyms:   Botryolide-E
Molecular Formula:   C10H14O5
Standard InCHIKey:  ITCOWOVATIICJS-YEPSODPASA-N
Standard InCHI:  InChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1
Canonical SMILES:  C[C@H](C[C@@H]([C@@H]1C=CC(=O)O1)O)OC(=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 NPC276299 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 NPC276299 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   53324482
ChEMBL   CHEMBL1668900
ZINC  

Physicochemical Properties

Molecular Weight:  214.08
ALogP:  -0.6594
MLogP:  2.01
XLogP:  0.588
# Rotatable Bonds:  8
Polar Surface Area:  72.83
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  15

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Similar NPs/Drugs