Natural Product: NPC103452

Natural Product ID:  NPC103452
Common Name:   (2S,3S,4S,6R)-3,4,6-Trihydroxy-6-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexan-2-Yl Tetradecanoate
IUPAC Name:   [(2S,3S,4S,6R)-3,4,6-trihydroxy-6-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexan-2-yl] tetradecanoate
Synonyms:  
Molecular Formula:   C27H44N2O7
Standard InCHIKey:  MLIFHBNWPHMZJF-ZIFWVBPMSA-N
Standard InCHI:  InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-26(32)36-20(2)27(33)24(31)16-23(30)22-18-34-25(29-22)15-21-17-28-19-35-21/h17-20,23-24,27,30-31,33H,3-16H2,1-2H3/t20-,23+,24-,27+/m0/s1
Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)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
NPO32703 pachastrissa sp. Species Calthropellidae Eukaryota PMID[10346943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 0.8 ug/ml 18426954

  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 NPC103452 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 NPC46313
1.0 High Similarity NPC199461
0.9716 High Similarity NPC295653
0.9716 High Similarity NPC107458
0.9713 High Similarity NPC58112
0.9713 High Similarity NPC88938
0.9713 High Similarity NPC306300
0.9607 High Similarity NPC48323
0.9607 High Similarity NPC289029
0.9441 High Similarity NPC208297
0.9441 High Similarity NPC224395
0.9344 High Similarity NPC258022
0.6895 Remote Similarity NPC477219
0.6893 Remote Similarity NPC476829
0.6864 Remote Similarity NPC37924
0.6833 Remote Similarity NPC476832
0.6833 Remote Similarity NPC325683
0.6833 Remote Similarity NPC476828
0.6786 Remote Similarity NPC477218
0.6742 Remote Similarity NPC476830
0.6741 Remote Similarity NPC299035
0.6741 Remote Similarity NPC177432
0.6711 Remote Similarity NPC168135
0.6711 Remote Similarity NPC322800
0.6697 Remote Similarity NPC476827
0.6697 Remote Similarity NPC476831
0.6697 Remote Similarity NPC476826
0.665 Remote Similarity NPC58001
0.665 Remote Similarity NPC314523
0.6564 Remote Similarity NPC30527
0.6245 Remote Similarity NPC244536
0.6106 Remote Similarity NPC49195
0.6091 Remote Similarity NPC186452
0.6085 Remote Similarity NPC196449
0.6085 Remote Similarity NPC314222
0.6061 Remote Similarity NPC211555
0.605 Remote Similarity NPC12660
0.602 Remote Similarity NPC54983
0.6009 Remote Similarity NPC313804
0.6009 Remote Similarity NPC315804
0.5966 Remote Similarity NPC477587
0.5966 Remote Similarity NPC477589
0.5965 Remote Similarity NPC309919
0.5944 Remote Similarity NPC472436
0.592 Remote Similarity NPC473833
0.5917 Remote Similarity NPC477590
0.5917 Remote Similarity NPC477588
0.5917 Remote Similarity NPC477585
0.5917 Remote Similarity NPC477586
0.5903 Remote Similarity NPC153452
0.5895 Remote Similarity NPC314270
0.588 Remote Similarity NPC212766
0.588 Remote Similarity NPC289423
0.5873 Remote Similarity NPC471978
0.5844 Remote Similarity NPC316224
0.583 Remote Similarity NPC186351
0.5823 Remote Similarity NPC326930
0.5823 Remote Similarity NPC475301
0.5823 Remote Similarity NPC472435
0.5819 Remote Similarity NPC90019
0.5804 Remote Similarity NPC316403
0.58 Remote Similarity NPC13603
0.5798 Remote Similarity NPC196718
0.5794 Remote Similarity NPC75544
0.5772 Remote Similarity NPC161801
0.576 Remote Similarity NPC85879
0.576 Remote Similarity NPC53255
0.5748 Remote Similarity NPC328928
0.5742 Remote Similarity NPC470042
0.5742 Remote Similarity NPC471979
0.5732 Remote Similarity NPC102593
0.572 Remote Similarity NPC471015
0.5714 Remote Similarity NPC258048
0.5641 Remote Similarity NPC54066
0.5628 Remote Similarity NPC180668
0.5628 Remote Similarity NPC471013
0.5628 Remote Similarity NPC148896
0.5619 Remote Similarity NPC472287
0.5619 Remote Similarity NPC472286
0.5619 Remote Similarity NPC475455
0.56 Remote Similarity NPC50274

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC103452 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
0.6338 Remote Similarity NPD7896 Approved
0.6303 Remote Similarity NPD6347 Phase 2
0.6245 Remote Similarity NPD4086 Phase 1
0.6197 Remote Similarity NPD7490 Discontinued
0.5976 Remote Similarity NPD8370 Discontinued
0.5931 Remote Similarity NPD8356 Approved
0.5847 Remote Similarity NPD5532 Phase 2
0.583 Remote Similarity NPD8430 Approved
0.5801 Remote Similarity NPD6974 Phase 3
0.5781 Remote Similarity NPD4898 Clinical (unspecified phase)
0.5775 Remote Similarity NPD5922 Phase 3
0.5732 Remote Similarity NPD7031 Phase 1
0.572 Remote Similarity NPD5640 Discontinued
0.5708 Remote Similarity NPD7180 Phase 3
0.5671 Remote Similarity NPD2433 Clinical (unspecified phase)
0.5636 Remote Similarity NPD7547 Clinical (unspecified phase)
0.56 Remote Similarity NPD6525 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5482493
ChEMBL   CHEMBL492824
ZINC  

Physicochemical Properties

Molecular Weight:  508.31
ALogP:  -5.0448
MLogP:  3.44
XLogP:  5.924
# Rotatable Bonds:  26
Polar Surface Area:  139.05
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  36

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Similar NPs/Drugs