Natural Product: NPC31046

Natural Product ID:  NPC31046
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H24O5
Standard InCHIKey:  BJDCWCLMFKKGEE-SUZORCHOSA-N
Standard InCHI:  InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14+,15-/m1/s1
Canonical SMILES:  OC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
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 NPC31046 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 NPC31046 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   11832956
ChEMBL   CHEMBL470034
ZINC  

Physicochemical Properties

Molecular Weight:  284.16
ALogP:  0.2487
MLogP:  2.56
XLogP:  2.815
# Rotatable Bonds:  4
Polar Surface Area:  57.15
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  20

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Similar NPs/Drugs