Natural Product: NPC476647

Natural Product ID:  NPC476647
Common Name:   Waikialoid A
IUPAC Name:  
Synonyms:   Waikialoid A
Molecular Formula:   C52H54N6O7
Standard InCHIKey:  WZHCMAFZIFECCV-GGZSTHEQSA-N
Standard InCHI:  InChI=1S/C52H54N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,39,53H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31-,32-,36+,39-,48-,49-,50-,51+,52+/m0/s1
Canonical SMILES:  CC1(C)c2[nH]c3c(c2[C@H]2[C@]45[C@H]1C[C@@]1(CCCN1C4=O)C(=O)N5[C@H]1[C@]42c2ccc5c(c2N(=C4C([C@H]2[C@]41N=C(O)[C@@]1(N(C4=O)CCC1)C2)(C)C)=O)C=CC(O5)(C)C)ccc1c3C=CC(O1)(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO31572 Aspergillus sp. Species Aspergillaceae Eukaryota Isolated from a sandy-loam soil sample 50 m inland from Waikiki Beach, Honolulu, Hawaii 2010-JUL PMID[22400916]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC > 200000 nM 22400916
NPT20 Organism Candida albicans Candida albicans IC50 = 1400 nM 22400916

  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 NPC476647 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
NPC

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC476647 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Structure

External Identifiers

PubChem CID   57408408
ChEMBL   CHEMBL2042021
ZINC  

Physicochemical Properties

Molecular Weight:  874.41
ALogP:  
MLogP:  5.75
XLogP:  2.811
# Rotatable Bonds:  9
Polar Surface Area:  
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  65

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs