Natural Product: NPC224395

Natural Product ID:  NPC224395
Common Name:   (1R,3S,4R,5S)-3,4,5-Trihydroxy-1-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexyl 13-Methyltetradecanoate
IUPAC Name:   [(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] 13-methyltetradecanoate
Synonyms:  
Molecular Formula:   C28H46N2O7
Standard InCHIKey:  BYHBUPHRZJXFCY-SRDXBBKJSA-N
Standard InCHI:  InChI=1S/C28H46N2O7/c1-20(2)13-11-9-7-5-4-6-8-10-12-14-27(33)37-25(16-24(32)28(34)21(3)31)23-18-35-26(30-23)15-22-17-29-19-36-22/h17-21,24-25,28,31-32,34H,4-16H2,1-3H3/t21-,24-,25+,28+/m0/s1
Canonical SMILES:  CC(CCCCCCCCCCCC(=O)O[C@@H](c1coc(n1)Cc1cnco1)C[C@@H]([C@@H]([C@@H](O)C)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 21074444

  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 NPC224395 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 NPC208297
0.9721 High Similarity NPC107458
0.9721 High Similarity NPC295653
0.9718 High Similarity NPC58112
0.9718 High Similarity NPC88938
0.9718 High Similarity NPC306300
0.9672 High Similarity NPC258022
0.9441 High Similarity NPC46313
0.9441 High Similarity NPC103452
0.9441 High Similarity NPC199461
0.9399 High Similarity NPC289029
0.9399 High Similarity NPC48323
0.7353 Intermediate Similarity NPC476829
0.7327 Intermediate Similarity NPC477219
0.7294 Intermediate Similarity NPC37924
0.726 Intermediate Similarity NPC325683
0.726 Intermediate Similarity NPC476828
0.7162 Intermediate Similarity NPC177432
0.7162 Intermediate Similarity NPC299035
0.713 Intermediate Similarity NPC322800
0.713 Intermediate Similarity NPC477218
0.713 Intermediate Similarity NPC168135
0.7123 Intermediate Similarity NPC476827
0.7123 Intermediate Similarity NPC476826
0.7123 Intermediate Similarity NPC476831
0.7104 Intermediate Similarity NPC476832
0.7091 Intermediate Similarity NPC476830
0.6959 Remote Similarity NPC30527
0.6866 Remote Similarity NPC58001
0.6866 Remote Similarity NPC314523
0.648 Remote Similarity NPC186452
0.6447 Remote Similarity NPC211555
0.6432 Remote Similarity NPC12660
0.64 Remote Similarity NPC54983
0.6381 Remote Similarity NPC196449
0.6381 Remote Similarity NPC314222
0.6293 Remote Similarity NPC244536
0.6287 Remote Similarity NPC477587
0.6287 Remote Similarity NPC477589
0.6234 Remote Similarity NPC477590
0.6234 Remote Similarity NPC477585
0.6234 Remote Similarity NPC477588
0.6234 Remote Similarity NPC477586
0.6228 Remote Similarity NPC309919
0.6225 Remote Similarity NPC473833
0.6185 Remote Similarity NPC472436
0.6175 Remote Similarity NPC471978
0.6157 Remote Similarity NPC49195
0.6129 Remote Similarity NPC475301
0.6129 Remote Similarity NPC326930
0.6118 Remote Similarity NPC196718
0.6118 Remote Similarity NPC102593
0.6104 Remote Similarity NPC13603
0.6091 Remote Similarity NPC316224
0.6087 Remote Similarity NPC314270
0.6064 Remote Similarity NPC53255
0.6064 Remote Similarity NPC85879
0.6064 Remote Similarity NPC472435
0.6061 Remote Similarity NPC315804
0.6061 Remote Similarity NPC313804
0.6047 Remote Similarity NPC328928
0.6039 Remote Similarity NPC471979
0.6039 Remote Similarity NPC470042
0.6024 Remote Similarity NPC471015
0.5951 Remote Similarity NPC161801
0.5935 Remote Similarity NPC148896
0.5935 Remote Similarity NPC180668
0.5935 Remote Similarity NPC471013
0.5889 Remote Similarity NPC258048
0.5887 Remote Similarity NPC324619
0.5887 Remote Similarity NPC153452
0.5887 Remote Similarity NPC475315
0.5882 Remote Similarity NPC282346
0.5865 Remote Similarity NPC212766
0.5865 Remote Similarity NPC289423
0.5859 Remote Similarity NPC316403
0.5847 Remote Similarity NPC475533
0.584 Remote Similarity NPC10904
0.5816 Remote Similarity NPC186351
0.5806 Remote Similarity NPC472434
0.5805 Remote Similarity NPC90019
0.5798 Remote Similarity NPC209981
0.5783 Remote Similarity NPC72715
0.5783 Remote Similarity NPC58209
0.5766 Remote Similarity NPC75179
0.5763 Remote Similarity NPC54066
0.5746 Remote Similarity NPC472287
0.5746 Remote Similarity NPC472286
0.572 Remote Similarity NPC471004
0.5708 Remote Similarity NPC75544
0.5685 Remote Similarity NPC148889
0.5681 Remote Similarity NPC475455
0.5668 Remote Similarity NPC474183
0.5652 Remote Similarity NPC165964
0.5633 Remote Similarity NPC220852
0.5615 Remote Similarity NPC230683
0.5602 Remote Similarity NPC97746

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC224395 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
0.6432 Remote Similarity NPD6347 Phase 2
0.6389 Remote Similarity NPD7896 Approved
0.6326 Remote Similarity NPD7490 Discontinued
0.6293 Remote Similarity NPD4086 Phase 1
0.6061 Remote Similarity NPD6974 Phase 3
0.6024 Remote Similarity NPD8370 Discontinued
0.6024 Remote Similarity NPD5532 Phase 2
0.5966 Remote Similarity NPD7180 Phase 3
0.5946 Remote Similarity NPD5922 Phase 3
0.5941 Remote Similarity NPD7284 Clinical (unspecified phase)
0.5931 Remote Similarity NPD2433 Clinical (unspecified phase)
0.5917 Remote Similarity NPD7031 Phase 1
0.5915 Remote Similarity NPD8356 Approved
0.59 Remote Similarity NPD1659 Phase 1
0.59 Remote Similarity NPD4898 Clinical (unspecified phase)
0.589 Remote Similarity NPD7547 Clinical (unspecified phase)
0.5887 Remote Similarity NPD4667 Clinical (unspecified phase)
0.5844 Remote Similarity NPD7853 Phase 2
0.584 Remote Similarity NPD5640 Discontinued
0.584 Remote Similarity NPD6525 Clinical (unspecified phase)
0.5816 Remote Similarity NPD8430 Approved
0.5779 Remote Similarity NPD3006 Discontinued
0.5772 Remote Similarity NPD7886 Phase 2
0.5772 Remote Similarity NPD7885 Phase 2
0.5771 Remote Similarity NPD6252 Clinical (unspecified phase)
0.5759 Remote Similarity NPD6857 Phase 3
0.5752 Remote Similarity NPD2779 Approved
0.5751 Remote Similarity NPD6169 Phase 1
0.5742 Remote Similarity NPD3801 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5482 Discontinued
0.5702 Remote Similarity NPD5924 Discontinued
0.5685 Remote Similarity NPD6553 Clinical (unspecified phase)
0.5668 Remote Similarity NPD4394 Clinical (unspecified phase)
0.5663 Remote Similarity NPD7022 Phase 2
0.5645 Remote Similarity NPD2921 Clinical (unspecified phase)
0.5643 Remote Similarity NPD7426 Phase 1
0.5636 Remote Similarity NPD8327 Clinical (unspecified phase)
0.5636 Remote Similarity NPD8325 Phase 3
0.5636 Remote Similarity NPD8326 Phase 3
0.5633 Remote Similarity NPD4373 Phase 2
0.5625 Remote Similarity NPD8246 Approved
0.5625 Remote Similarity NPD8247 Approved
0.5619 Remote Similarity NPD2778 Approved
0.5618 Remote Similarity NPD5483 Clinical (unspecified phase)
0.5617 Remote Similarity NPD1638 Discovery
0.5609 Remote Similarity NPD3507 Phase 2
0.5602 Remote Similarity NPD6247 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   487131
ChEMBL   CHEMBL492823
ZINC  

Physicochemical Properties

Molecular Weight:  522.33
ALogP:  -3.6916
MLogP:  3.55
XLogP:  6.432
# Rotatable Bonds:  27
Polar Surface Area:  139.05
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  37

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Similar NPs/Drugs