Natural Product: NPC476924

Natural Product ID:  NPC476924
Common Name:   2-[[(Z,9S)-9-hydroxy-3-methyldec-2-enoyl]amino]ethanesulfonate
IUPAC Name:   2-[[(Z,9S)-9-hydroxy-3-methyldec-2-enoyl]amino]ethanesulfonate
Synonyms:  
Molecular Formula:   C13H25NO5S.Na
Standard InCHIKey:  VVSWTDKPFWMVFS-POTAGUDUSA-M
Standard InCHI:  InChI=1S/C13H25NO5S.Na/c1-11(6-4-3-5-7-12(2)15)10-13(16)14-8-9-20(17,18)19;/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18,19);/q;+1/p-1/b11-10-;/t12-;/m0./s1
Canonical SMILES:  C[C@@H](CCCCC/C(=CC(=NCCS(=O)(=O)O)[O-])/C)O.[Na+]
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
NPT1190 Organism Salmonella enterica Salmonella enterica MIC > 100 ug/ml 24828374
NPT2 Others Unspecified 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 NPC476924 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 NPC476923
0.6835 Remote Similarity NPC103712
0.6835 Remote Similarity NPC291196
0.68 Remote Similarity NPC324077
0.6757 Remote Similarity NPC326524
0.6757 Remote Similarity NPC329003
0.6757 Remote Similarity NPC325550
0.6711 Remote Similarity NPC471023
0.6707 Remote Similarity NPC288086
0.6667 Remote Similarity NPC130807
0.6622 Remote Similarity NPC321030
0.6585 Remote Similarity NPC314678
0.6579 Remote Similarity NPC29468
0.6329 Remote Similarity NPC477525
0.625 Remote Similarity NPC315141
0.625 Remote Similarity NPC129995
0.6235 Remote Similarity NPC264417
0.6235 Remote Similarity NPC217095
0.622 Remote Similarity NPC471022
0.6216 Remote Similarity NPC242930
0.6203 Remote Similarity NPC235311
0.6203 Remote Similarity NPC253468
0.618 Remote Similarity NPC82799
0.6164 Remote Similarity NPC474496
0.6111 Remote Similarity NPC473672
0.6111 Remote Similarity NPC474495
0.6104 Remote Similarity NPC74617
0.6104 Remote Similarity NPC312826
0.6104 Remote Similarity NPC150505
0.6 Remote Similarity NPC273023
0.6 Remote Similarity NPC469320
0.5943 Remote Similarity NPC329305
0.5921 Remote Similarity NPC306420
0.5921 Remote Similarity NPC261158
0.5921 Remote Similarity NPC104138
0.5921 Remote Similarity NPC24216
0.5904 Remote Similarity NPC249713
0.5897 Remote Similarity NPC122239
0.5895 Remote Similarity NPC34754
0.5895 Remote Similarity NPC324405
0.5882 Remote Similarity NPC474873
0.5876 Remote Similarity NPC319473
0.5875 Remote Similarity NPC316674
0.5867 Remote Similarity NPC256209
0.5867 Remote Similarity NPC49059
0.5862 Remote Similarity NPC51055
0.5862 Remote Similarity NPC140327
0.5862 Remote Similarity NPC62293
0.5862 Remote Similarity NPC212008
0.5843 Remote Similarity NPC469324
0.5833 Remote Similarity NPC45060
0.5833 Remote Similarity NPC280065
0.5823 Remote Similarity NPC309877
0.5811 Remote Similarity NPC195986
0.5806 Remote Similarity NPC477199
0.58 Remote Similarity NPC175614
0.5789 Remote Similarity NPC297020
0.5769 Remote Similarity NPC226848
0.5761 Remote Similarity NPC469833
0.5761 Remote Similarity NPC469838
0.5761 Remote Similarity NPC474312
0.5758 Remote Similarity NPC256570
0.5758 Remote Similarity NPC17290
0.5758 Remote Similarity NPC3568
0.5758 Remote Similarity NPC192066
0.575 Remote Similarity NPC273614
0.575 Remote Similarity NPC47333
0.5733 Remote Similarity NPC303672
0.5729 Remote Similarity NPC316186
0.5714 Remote Similarity NPC207657
0.5699 Remote Similarity NPC228638
0.5698 Remote Similarity NPC469836
0.5679 Remote Similarity NPC55068
0.5679 Remote Similarity NPC473508
0.5679 Remote Similarity NPC477106
0.5667 Remote Similarity NPC474833
0.5663 Remote Similarity NPC113224
0.5663 Remote Similarity NPC187315
0.5658 Remote Similarity NPC269800
0.5658 Remote Similarity NPC184014
0.5658 Remote Similarity NPC13011
0.5658 Remote Similarity NPC132669
0.5658 Remote Similarity NPC246519
0.5658 Remote Similarity NPC44193
0.5658 Remote Similarity NPC14234
0.5658 Remote Similarity NPC124382
0.5644 Remote Similarity NPC8098
0.5644 Remote Similarity NPC197294
0.5644 Remote Similarity NPC475503
0.5644 Remote Similarity NPC183449
0.5641 Remote Similarity NPC470970
0.5641 Remote Similarity NPC52012
0.5625 Remote Similarity NPC6795
0.5625 Remote Similarity NPC320478
0.5625 Remote Similarity NPC240506
0.5625 Remote Similarity NPC99487
0.5612 Remote Similarity NPC242503
0.5612 Remote Similarity NPC74672
0.5612 Remote Similarity NPC139782
0.5612 Remote Similarity NPC43074
0.5612 Remote Similarity NPC209047
0.561 Remote Similarity NPC300593
0.5604 Remote Similarity NPC477485
0.56 Remote Similarity NPC35269
0.56 Remote Similarity NPC262312
0.56 Remote Similarity NPC49494
0.56 Remote Similarity NPC70323
0.56 Remote Similarity NPC188341
0.56 Remote Similarity NPC23454

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476924 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
0.58 Remote Similarity NPD4228 Discovery
0.5679 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5648 Remote Similarity NPD6413 Approved
0.5612 Remote Similarity NPD8522 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   90683100
ChEMBL   CHEMBL3298429
ZINC  

Physicochemical Properties

Molecular Weight:  306.14
ALogP:  -2.2434
MLogP:  2.12
XLogP:  1.329
# Rotatable Bonds:  15
Polar Surface Area:  118.4
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs