Natural Product: NPC295653

Natural Product ID:  NPC295653
Common Name:   (2S,3S,4S,6R)-3,4,6-Trihydroxy-6-(2-(Oxazol-5-Ylmethyl)Oxazol-4-Yl)Hexan-2-Yl 13-Methyltetradecanoate
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] 13-methyltetradecanoate
Synonyms:  
Molecular Formula:   C28H46N2O7
Standard InCHIKey:  KIAMZZSFQKUFTI-HAUPEQAHSA-N
Standard InCHI:  InChI=1S/C28H46N2O7/c1-20(2)13-11-9-7-5-4-6-8-10-12-14-27(33)37-21(3)28(34)25(32)16-24(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]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)O)O)O)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
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 26264847

  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 NPC295653 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 NPC107458
0.9721 High Similarity NPC224395
0.9721 High Similarity NPC208297
0.9716 High Similarity NPC199461
0.9716 High Similarity NPC46313
0.9716 High Similarity NPC103452
0.9617 High Similarity NPC258022
0.9441 High Similarity NPC88938
0.9441 High Similarity NPC58112
0.9441 High Similarity NPC306300
0.9344 High Similarity NPC48323
0.9344 High Similarity NPC289029
0.7136 Intermediate Similarity NPC476829
0.7123 Intermediate Similarity NPC477219
0.7091 Intermediate Similarity NPC37924
0.7059 Intermediate Similarity NPC476832
0.7059 Intermediate Similarity NPC476828
0.7059 Intermediate Similarity NPC325683
0.7009 Intermediate Similarity NPC477218
0.6968 Remote Similarity NPC476830
0.6964 Remote Similarity NPC177432
0.6964 Remote Similarity NPC299035
0.6933 Remote Similarity NPC322800
0.6933 Remote Similarity NPC168135
0.6923 Remote Similarity NPC476831
0.6923 Remote Similarity NPC476826
0.6923 Remote Similarity NPC476827
0.6821 Remote Similarity NPC30527
0.6816 Remote Similarity NPC314523
0.6816 Remote Similarity NPC58001
0.6463 Remote Similarity NPC244536
0.6345 Remote Similarity NPC186452
0.6313 Remote Similarity NPC211555
0.63 Remote Similarity NPC12660
0.6279 Remote Similarity NPC314222
0.6279 Remote Similarity NPC196449
0.6269 Remote Similarity NPC54983
0.6256 Remote Similarity NPC49195
0.6176 Remote Similarity NPC477587
0.6176 Remote Similarity NPC477589
0.6157 Remote Similarity NPC315804
0.6157 Remote Similarity NPC313804
0.6125 Remote Similarity NPC477588
0.6125 Remote Similarity NPC477585
0.6125 Remote Similarity NPC477590
0.6125 Remote Similarity NPC477586
0.612 Remote Similarity NPC473833
0.6114 Remote Similarity NPC314270
0.6114 Remote Similarity NPC309919
0.608 Remote Similarity NPC472436
0.6071 Remote Similarity NPC471978
0.6049 Remote Similarity NPC316224
0.6024 Remote Similarity NPC326930
0.6024 Remote Similarity NPC475301
0.6 Remote Similarity NPC13603
0.596 Remote Similarity NPC85879
0.596 Remote Similarity NPC53255
0.596 Remote Similarity NPC472435
0.5956 Remote Similarity NPC316403
0.5945 Remote Similarity NPC328928
0.5941 Remote Similarity NPC196718
0.5941 Remote Similarity NPC102593
0.5938 Remote Similarity NPC470042
0.5938 Remote Similarity NPC471979
0.592 Remote Similarity NPC471015
0.5907 Remote Similarity NPC186351
0.588 Remote Similarity NPC75544
0.5857 Remote Similarity NPC475455
0.585 Remote Similarity NPC258048
0.5847 Remote Similarity NPC161801
0.583 Remote Similarity NPC180668
0.583 Remote Similarity NPC471013
0.583 Remote Similarity NPC148896
0.5783 Remote Similarity NPC324619
0.5783 Remote Similarity NPC475315
0.5781 Remote Similarity NPC282346
0.5776 Remote Similarity NPC153452
0.5759 Remote Similarity NPC209981
0.5756 Remote Similarity NPC212766
0.5756 Remote Similarity NPC289423
0.5743 Remote Similarity NPC475533
0.5737 Remote Similarity NPC10904
0.572 Remote Similarity NPC220852
0.572 Remote Similarity NPC54066
0.572 Remote Similarity NPC323752
0.5703 Remote Similarity NPC472434
0.5702 Remote Similarity NPC472287
0.5702 Remote Similarity NPC472286
0.5696 Remote Similarity NPC90019
0.5693 Remote Similarity NPC50274
0.568 Remote Similarity NPC58209
0.5669 Remote Similarity NPC314882
0.5667 Remote Similarity NPC319232
0.5667 Remote Similarity NPC24370
0.5665 Remote Similarity NPC229348
0.566 Remote Similarity NPC472285
0.565 Remote Similarity NPC285343
0.5642 Remote Similarity NPC478006
0.5631 Remote Similarity NPC237219
0.5619 Remote Similarity NPC256912
0.5618 Remote Similarity NPC72715
0.5615 Remote Similarity NPC89987
0.5615 Remote Similarity NPC471004
0.5613 Remote Similarity NPC165964
0.56 Remote Similarity NPC149708
0.56 Remote Similarity NPC472284
0.56 Remote Similarity NPC75179

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC295653 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
0.654 Remote Similarity NPD6347 Phase 2
0.6495 Remote Similarity NPD7896 Approved
0.6463 Remote Similarity NPD4086 Phase 1
0.6432 Remote Similarity NPD7490 Discontinued
0.6179 Remote Similarity NPD8370 Discontinued
0.6009 Remote Similarity NPD8356 Approved
0.592 Remote Similarity NPD5532 Phase 2
0.5907 Remote Similarity NPD8430 Approved
0.588 Remote Similarity NPD6974 Phase 3
0.5858 Remote Similarity NPD4898 Clinical (unspecified phase)
0.5846 Remote Similarity NPD5922 Phase 3
0.5819 Remote Similarity NPD2433 Clinical (unspecified phase)
0.5809 Remote Similarity NPD7031 Phase 1
0.5798 Remote Similarity NPD5640 Discontinued
0.5787 Remote Similarity NPD7180 Phase 3
0.5785 Remote Similarity NPD6857 Phase 3
0.5776 Remote Similarity NPD4667 Clinical (unspecified phase)
0.5768 Remote Similarity NPD7284 Clinical (unspecified phase)
0.5737 Remote Similarity NPD6525 Clinical (unspecified phase)
0.5726 Remote Similarity NPD1659 Phase 1
0.5714 Remote Similarity NPD7547 Clinical (unspecified phase)
0.5673 Remote Similarity NPD7853 Phase 2
0.5668 Remote Similarity NPD7886 Phase 2
0.5668 Remote Similarity NPD7885 Phase 2
0.5645 Remote Similarity NPD7576 Discontinued
0.5638 Remote Similarity NPD8372 Clinical (unspecified phase)
0.5633 Remote Similarity NPD6732 Clinical (unspecified phase)
0.5618 Remote Similarity NPD8291 Clinical (unspecified phase)
0.5618 Remote Similarity NPD8375 Approved
0.561 Remote Similarity NPD3006 Discontinued
0.5608 Remote Similarity NPD6252 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5482492
ChEMBL   CHEMBL492615
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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