Natural Product: NPC476676

Natural Product ID:  NPC476676
Common Name:   n.a.
IUPAC Name:  
Synonyms:   9-Thiocyanatopupukeanane
Molecular Formula:   2C16H25NS
Standard InCHIKey:  FIJZCCQYIQNUNF-TVABRYNGSA-N
Standard InCHI:  InChI=1S/2C16H25NS/c2*1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)18-9-17/h2*10-14H,5-8H2,1-4H3/t11-,12+,13+,14+,15+,16-;11-,12+,13+,14-,15+,16-/m00/s1
Canonical SMILES:  N#CS[C@H]1C[C@@H]2[C@@H]3C[C@@]1(C)C[C@@]2(C)C[C@H]3C(C)C.N#CS[C@@H]1C[C@@H]2[C@@H]3C[C@@]1(C)C[C@@]2(C)C[C@H]3C(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
NPO33683 Axinyssa aculeata Species Halichondriidae Eukaryota Collected by hand with the use of scuba at depths of 5-25 m from the coral reefs of Pramuka Island, Thousand Islands National Park, Indonesia PMID[14640531]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT176 Organism Artemia salina Artemia salina Activity = 90 % 14640531
NPT176 Organism Artemia salina Artemia salina LD50 = 5 ppm 14640531
NPT176 Organism Artemia salina Artemia salina Activity = 35 % 14640531

  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 NPC476676 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
0.7241 Intermediate Similarity NPC476683
0.65 Remote Similarity NPC472828
0.623 Remote Similarity NPC475272
0.5714 Remote Similarity NPC127944
0.5672 Remote Similarity NPC21781
0.5652 Remote Similarity NPC474086

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476676 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   49859767
ChEMBL   CHEMBL1201847
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  2.5001
MLogP:  3
XLogP:  5.874
# Rotatable Bonds:  6
Polar Surface Area:  49.09
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  18

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Similar NPs/Drugs