Natural Product: NPC478252

Natural Product ID:  NPC478252
Common Name:   Biakamides A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C26H42ClN3O3S
Standard InCHIKey:  XFMVTQWDJPMKHB-WCQJZJCASA-N
Standard InCHI:  InChI=1S/C26H42ClN3O3S/c1-19(9-10-23(17-27)8-7-12-29(5)25(32)16-22(4)31)14-20(2)15-21(3)26(33)30(6)18-24-28-11-13-34-24/h11,13,15,17,19-20,22,31H,7-10,12,14,16,18H2,1-6H3/b21-15+,23-17+/t19-,20+,22-/m0/s1
Canonical SMILES:  Cl/C=C(/CC[C@@H](C[C@H](/C=C(/C(=O)N(Cc1nccs1)C)C)C)C)CCCN(C(=O)C[C@@H](O)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
NPO33692 Petrosaspongia sp. Species Thorectidae Eukaryota Biak, Indonesia 2005 PMID[28090774]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT461 Cell Line PANC-1 Homo sapiens IC50(glucose+) = 1 µM 28090774
NPT461 Cell Line PANC-1 Homo sapiens IC50(glucose-) > 100 µM 28090774
NPT461 Cell Line PANC-1 Homo sapiens IC50 in glucose (+) medium/IC50 in glucose (-) medium > 100 µM 28090774

  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 NPC478252 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
1.0 High Similarity NPC478251
0.9037 High Similarity NPC478254
0.9037 High Similarity NPC478253
0.7083 Intermediate Similarity NPC145047
0.7083 Intermediate Similarity NPC86490
0.6966 Remote Similarity NPC137705
0.6946 Remote Similarity NPC475920
0.6781 Remote Similarity NPC278902
0.6705 Remote Similarity NPC161143
0.6703 Remote Similarity NPC239660
0.6703 Remote Similarity NPC106235
0.6623 Remote Similarity NPC275393
0.6299 Remote Similarity NPC475604
0.6226 Remote Similarity NPC474070
0.6209 Remote Similarity NPC475568
0.6166 Remote Similarity NPC75498
0.6012 Remote Similarity NPC315252
0.5976 Remote Similarity NPC119481
0.5928 Remote Similarity NPC190329
0.5928 Remote Similarity NPC475390
0.5917 Remote Similarity NPC473398
0.5888 Remote Similarity NPC257511
0.5848 Remote Similarity NPC474079
0.5848 Remote Similarity NPC21449
0.5848 Remote Similarity NPC474102
0.5848 Remote Similarity NPC475683
0.5848 Remote Similarity NPC474080
0.5848 Remote Similarity NPC157194
0.5808 Remote Similarity NPC469801
0.5799 Remote Similarity NPC474069
0.5799 Remote Similarity NPC319751
0.5789 Remote Similarity NPC82436
0.5789 Remote Similarity NPC474064
0.5789 Remote Similarity NPC474103
0.5789 Remote Similarity NPC122427
0.5789 Remote Similarity NPC474068
0.5789 Remote Similarity NPC329961
0.578 Remote Similarity NPC61667
0.578 Remote Similarity NPC163147
0.578 Remote Similarity NPC109498
0.578 Remote Similarity NPC252616
0.578 Remote Similarity NPC474090
0.578 Remote Similarity NPC45576
0.578 Remote Similarity NPC32583
0.5747 Remote Similarity NPC224609
0.5747 Remote Similarity NPC268063
0.5729 Remote Similarity NPC165538
0.5723 Remote Similarity NPC475737
0.5723 Remote Similarity NPC185665
0.5723 Remote Similarity NPC474094
0.5723 Remote Similarity NPC474067
0.569 Remote Similarity NPC474515
0.569 Remote Similarity NPC154873
0.569 Remote Similarity NPC206724
0.565 Remote Similarity NPC127775
0.565 Remote Similarity NPC474538
0.5625 Remote Similarity NPC202591
0.5625 Remote Similarity NPC212214

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478252 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
0.6703 Remote Similarity NPD8339 Clinical (unspecified phase)
0.6176 Remote Similarity NPD6915 Approved
0.5989 Remote Similarity NPD2957 Phase 2
0.5789 Remote Similarity NPD6348 Clinical (unspecified phase)
0.5778 Remote Similarity NPD6916 Clinical (unspecified phase)
0.5767 Remote Similarity NPD6632 Clinical (unspecified phase)
0.5737 Remote Similarity NPD6349 Phase 1
0.5723 Remote Similarity NPD6907 Phase 2
0.5722 Remote Similarity NPD7977 Clinical (unspecified phase)
0.5686 Remote Similarity NPD7195 Clinical (unspecified phase)
0.5672 Remote Similarity NPD8071 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL  
ZINC  

Physicochemical Properties

Molecular Weight:  511.26
ALogP:  1.0267
MLogP:  3.44
XLogP:  4.729
# Rotatable Bonds:  25
Polar Surface Area:  101.98
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  34

Download Data

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Biological Activities  
Similar NPs/Drugs