Natural Product: NPC478254

Natural Product ID:  NPC478254
Common Name:   Biakamides C
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H42ClN3O3S
Standard InCHIKey:  XFUBJKQWCJERLE-HMDSDEAVSA-N
Standard InCHI:  InChI=1S/C27H42ClN3O3S/c1-20(10-11-24(18-28)9-8-13-30(5)26(32)17-23(4)34-7)15-21(2)16-22(3)27(33)31(6)19-25-29-12-14-35-25/h12,14,16-18,20-21H,8-11,13,15,19H2,1-7H3/b22-16+,23-17+,24-18+/t20-,21+/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(/OC)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+) = 0.5 µM 28090774
NPT461 Cell Line PANC-1 Homo sapiens IC50(glucose-) = 50 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 NPC478254 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 NPC478253
0.9037 High Similarity NPC478252
0.9037 High Similarity NPC478251
0.758 Intermediate Similarity NPC475920
0.695 Remote Similarity NPC145047
0.695 Remote Similarity NPC86490
0.6831 Remote Similarity NPC137705
0.6828 Remote Similarity NPC275393
0.6761 Remote Similarity NPC278902
0.6494 Remote Similarity NPC161143
0.631 Remote Similarity NPC75498
0.6277 Remote Similarity NPC257511
0.623 Remote Similarity NPC239660
0.623 Remote Similarity NPC106235
0.5844 Remote Similarity NPC475604
0.5827 Remote Similarity NPC261708
0.5805 Remote Similarity NPC473886
0.5793 Remote Similarity NPC475390
0.5752 Remote Similarity NPC475568
0.5749 Remote Similarity NPC119481
0.5689 Remote Similarity NPC473398
0.5607 Remote Similarity NPC315252

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478254 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
0.623 Remote Similarity NPD8339 Clinical (unspecified phase)
0.5645 Remote Similarity NPD6632 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL  
ZINC  

Physicochemical Properties

Molecular Weight:  523.26
ALogP:  1.7533
MLogP:  3.55
XLogP:  5.66
# Rotatable Bonds:  25
Polar Surface Area:  90.98
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  35

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Similar NPs/Drugs