Natural Product: NPC476648

Natural Product ID:  NPC476648
Common Name:   Waikialoid B
IUPAC Name:  
Synonyms:   Waikialoid B
Molecular Formula:   C52H54N6O9
Standard InCHIKey:  WMVPIWNYGIBPQV-CRWMDOOPSA-N
Standard InCHI:  InChI=1S/C52H54N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35,38,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,35+,38-,47-,48-,49-,50+,51+,52-/m0/s1
Canonical SMILES:  O=N1=C2C(C)(C)[C@@H]3C[C@@]45CCCN5C(=O)[C@@]3([C@@H]3[C@@]2(c2c1c1C=CC(Oc1cc2)(C)C)[C@@H]1[C@@]25N3C(=O)[C@@]3(N(C2=O)CCC3)C[C@H]5C(C2=N(=O)c3c([C@]12O)ccc1c3C=CC(O1)(C)C)(C)C)N=C4O
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 = 46300 nM 22400916
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 = 8200 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 NPC476648 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 NPC476648 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   57408409
ChEMBL   CHEMBL2042026
ZINC  

Physicochemical Properties

Molecular Weight:  906.40
ALogP:  
MLogP:  5.53
XLogP:  1.995
# Rotatable Bonds:  10
Polar Surface Area:  
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  67

Download Data

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Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs