Natural Product: NPC476923

Natural Product ID:  NPC476923
Common Name:   2-[[(Z)-3-methyl-9-oxodec-2-enoyl]amino]ethanesulfonic acid
IUPAC Name:   2-[[(Z)-3-methyl-9-oxodec-2-enoyl]amino]ethanesulfonic acid
Synonyms:  
Molecular Formula:   C13H23NO5S
Standard InCHIKey:  HNRYAWCNPZFIFM-KHPPLWFESA-N
Standard InCHI:  InChI=1S/C13H23NO5S/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,17,18,19)/b11-10-
Canonical SMILES:  CC(=O)CCCCC/C(=CC(=NCCS(=O)(=O)O)O)/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
NPO33616 Coscinoderma sp. Species Spongiidae Eukaryota at a depth of 15 m off the coast of Weno Island, Chuuk state, Federated States of Micronesia 2010-FEB PMID[24828374]
NPO33616 Coscinoderma sp. Species Spongiidae Eukaryota at a depth of 15 m off the coast of Weno Island, Chuuk state, Micronesia 2010-FEB PMID[24828374]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100000 nM 24828374
NPT111 Cell Line K562 Homo sapiens LC50 > 100 ug/ml 24828374
NPT81 Cell Line A549 Homo sapiens LC50 > 100 ug/ml 24828374
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100 ug/ml 24828374
NPT3145 Organism Bacillus subtilis subsp. spizizenii ATCC 6633 Bacillus subtilis subsp. spizizenii ATCC 6633 MIC > 100 ug/ml 24828374
NPT3147 Organism Kocuria rhizophila Kocuria rhizophila MIC > 100 ug/ml 24828374
NPT1190 Organism Salmonella enterica Salmonella enterica MIC > 100 ug/ml 24828374
NPT2 Others Unspecified MIC > 100 ug/ml 24828374
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 24828374

  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 NPC476923 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
0.7692 Intermediate Similarity NPC476924
0.7568 Intermediate Similarity NPC187315
0.7027 Intermediate Similarity NPC324077
0.6892 Remote Similarity NPC6795
0.6364 Remote Similarity NPC273614
0.6316 Remote Similarity NPC312826
0.6216 Remote Similarity NPC273023
0.6133 Remote Similarity NPC104138
0.6133 Remote Similarity NPC261158
0.6133 Remote Similarity NPC306420
0.6133 Remote Similarity NPC24216
0.6053 Remote Similarity NPC245650
0.6027 Remote Similarity NPC195986
0.6026 Remote Similarity NPC309877
0.6026 Remote Similarity NPC130807
0.6 Remote Similarity NPC297020
0.5949 Remote Similarity NPC29468
0.5946 Remote Similarity NPC303672
0.5904 Remote Similarity NPC249713
0.5875 Remote Similarity NPC182758
0.5875 Remote Similarity NPC77891
0.5867 Remote Similarity NPC124382
0.5867 Remote Similarity NPC184014
0.5867 Remote Similarity NPC44193
0.5867 Remote Similarity NPC14234
0.5867 Remote Similarity NPC246519
0.5867 Remote Similarity NPC269800
0.5867 Remote Similarity NPC13011
0.5867 Remote Similarity NPC132669
0.5833 Remote Similarity NPC280065
0.5833 Remote Similarity NPC45060
0.5833 Remote Similarity NPC471022
0.5789 Remote Similarity NPC472614
0.5753 Remote Similarity NPC307435
0.5753 Remote Similarity NPC267692
0.5732 Remote Similarity NPC477525
0.5698 Remote Similarity NPC469836
0.5696 Remote Similarity NPC74617
0.5696 Remote Similarity NPC150505
0.5679 Remote Similarity NPC471023
0.5676 Remote Similarity NPC243539
0.5676 Remote Similarity NPC145032
0.5676 Remote Similarity NPC267340
0.5676 Remote Similarity NPC54542
0.5676 Remote Similarity NPC304223
0.5648 Remote Similarity NPC329305
0.561 Remote Similarity NPC150162

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476923 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   90683099
ChEMBL   CHEMBL3298428
ZINC  

Physicochemical Properties

Molecular Weight:  305.13
ALogP:  -1.0373
MLogP:  2.12
XLogP:  1.025
# Rotatable Bonds:  14
Polar Surface Area:  112.41
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  20

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