Natural Product: NPC469922

Natural Product ID:  NPC469922
Common Name:   Methyl 2-[(3S,5R)-5-Hexadecyl-3,5-Dimethyldioxolan-3-Yl]Acetate
IUPAC Name:   methyl 2-[(3S,5R)-5-hexadecyl-3,5-dimethyldioxolan-3-yl]acetate
Synonyms:  
Molecular Formula:   C24H46O4
Standard InCHIKey:  DVDILLRCOVOIFH-DNQXCXABSA-N
Standard InCHI:  InChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h5-21H2,1-4H3/t23-,24-/m1/s1
Canonical SMILES:  CCCCCCCCCCCCCCCC[C@@]1(C)OO[C@](C1)(C)CC(=O)OC
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
NPO22559 Plakortis halichondrioides Species Plakinidae Eukaryota Puerto Rican PMID[20923180]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 > 10 ug/ml PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens IC50 = 8000 nM 22921081
NPT90 Cell Line DU-145 Homo sapiens Activity = 38 % 11975486
NPT1383 Cell Line A2058 Homo sapiens Activity = 69 % 19029328
NPT1383 Cell Line A2058 Homo sapiens IC50 > 10000 nM 19388660

  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 NPC469922 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
0.9 High Similarity NPC469923
0.8833 High Similarity NPC469921
0.8028 Intermediate Similarity NPC145898
0.7937 Intermediate Similarity NPC472021
0.7778 Intermediate Similarity NPC472020
0.7778 Intermediate Similarity NPC226602
0.7778 Intermediate Similarity NPC469924
0.7778 Intermediate Similarity NPC472019
0.7727 Intermediate Similarity NPC469926
0.75 Intermediate Similarity NPC286842
0.7463 Intermediate Similarity NPC306805
0.7463 Intermediate Similarity NPC215987
0.7424 Intermediate Similarity NPC474552
0.7313 Intermediate Similarity NPC314103
0.7297 Intermediate Similarity NPC240170
0.7297 Intermediate Similarity NPC120776
0.7297 Intermediate Similarity NPC474003
0.7246 Intermediate Similarity NPC469925
0.7206 Intermediate Similarity NPC476330
0.7179 Intermediate Similarity NPC476721
0.7123 Intermediate Similarity NPC477867
0.7101 Intermediate Similarity NPC315525
0.7101 Intermediate Similarity NPC135043
0.7089 Intermediate Similarity NPC477434
0.7083 Intermediate Similarity NPC96322
0.7083 Intermediate Similarity NPC470243
0.7042 Intermediate Similarity NPC98711
0.7027 Intermediate Similarity NPC228411
0.697 Remote Similarity NPC475821
0.6933 Remote Similarity NPC474020
0.6914 Remote Similarity NPC476717
0.6914 Remote Similarity NPC477441
0.6912 Remote Similarity NPC235788
0.6901 Remote Similarity NPC319007
0.6892 Remote Similarity NPC215030
0.6885 Remote Similarity NPC305182
0.6857 Remote Similarity NPC241949
0.6829 Remote Similarity NPC314364
0.68 Remote Similarity NPC471491
0.6795 Remote Similarity NPC474981
0.6757 Remote Similarity NPC473699
0.6757 Remote Similarity NPC475260
0.6757 Remote Similarity NPC474100
0.6757 Remote Similarity NPC475232
0.6757 Remote Similarity NPC51249
0.6757 Remote Similarity NPC473775
0.6753 Remote Similarity NPC470014
0.675 Remote Similarity NPC157328
0.6724 Remote Similarity NPC317128
0.6719 Remote Similarity NPC319589
0.6707 Remote Similarity NPC475491
0.6707 Remote Similarity NPC469626
0.6667 Remote Similarity NPC330016
0.6667 Remote Similarity NPC477443
0.6667 Remote Similarity NPC477440
0.6667 Remote Similarity NPC55508
0.6667 Remote Similarity NPC249754
0.6667 Remote Similarity NPC65133
0.6667 Remote Similarity NPC82315
0.6667 Remote Similarity NPC125164
0.6623 Remote Similarity NPC83108
0.6623 Remote Similarity NPC108014
0.6623 Remote Similarity NPC214030
0.6588 Remote Similarity NPC477444
0.6588 Remote Similarity NPC477442
0.6588 Remote Similarity NPC477433
0.6585 Remote Similarity NPC476715
0.6582 Remote Similarity NPC134227
0.6582 Remote Similarity NPC125366
0.6579 Remote Similarity NPC179922
0.6575 Remote Similarity NPC28526
0.6557 Remote Similarity NPC477878
0.6557 Remote Similarity NPC13105
0.6557 Remote Similarity NPC324793
0.6543 Remote Similarity NPC257358
0.6543 Remote Similarity NPC474472
0.6538 Remote Similarity NPC475616
0.6533 Remote Similarity NPC167145
0.6512 Remote Similarity NPC216137
0.6508 Remote Similarity NPC314084
0.65 Remote Similarity NPC308301
0.6494 Remote Similarity NPC474316
0.6494 Remote Similarity NPC476987
0.6494 Remote Similarity NPC59602
0.6494 Remote Similarity NPC475744
0.6494 Remote Similarity NPC476985
0.6494 Remote Similarity NPC152754
0.6491 Remote Similarity NPC161097
0.6491 Remote Similarity NPC28598
0.6479 Remote Similarity NPC157518
0.6471 Remote Similarity NPC470363
0.6463 Remote Similarity NPC3464
0.6463 Remote Similarity NPC474780
0.6463 Remote Similarity NPC475963
0.6463 Remote Similarity NPC151176
0.6438 Remote Similarity NPC119838
0.6437 Remote Similarity NPC474379
0.6429 Remote Similarity NPC5130
0.6429 Remote Similarity NPC51662
0.642 Remote Similarity NPC248415
0.642 Remote Similarity NPC47135
0.641 Remote Similarity NPC476264
0.641 Remote Similarity NPC122847
0.641 Remote Similarity NPC476325
0.641 Remote Similarity NPC143250
0.641 Remote Similarity NPC169389
0.6395 Remote Similarity NPC65359
0.6393 Remote Similarity NPC21844
0.6386 Remote Similarity NPC477205
0.6386 Remote Similarity NPC304509
0.6386 Remote Similarity NPC149725
0.6386 Remote Similarity NPC329749
0.6386 Remote Similarity NPC473350
0.6386 Remote Similarity NPC51267
0.6386 Remote Similarity NPC47958
0.6377 Remote Similarity NPC478126
0.6375 Remote Similarity NPC469920
0.6375 Remote Similarity NPC1882
0.6353 Remote Similarity NPC221993
0.6353 Remote Similarity NPC471221
0.6353 Remote Similarity NPC476435
0.6351 Remote Similarity NPC475062
0.6349 Remote Similarity NPC90904
0.6349 Remote Similarity NPC55678
0.6333 Remote Similarity NPC287231
0.6333 Remote Similarity NPC47363
0.6322 Remote Similarity NPC469627
0.6316 Remote Similarity NPC238425
0.6316 Remote Similarity NPC31551
0.6316 Remote Similarity NPC219536
0.6316 Remote Similarity NPC472018
0.6316 Remote Similarity NPC474543
0.6316 Remote Similarity NPC470526
0.6316 Remote Similarity NPC474755
0.631 Remote Similarity NPC474949
0.631 Remote Similarity NPC474762
0.631 Remote Similarity NPC83242
0.631 Remote Similarity NPC476015
0.631 Remote Similarity NPC475019
0.6308 Remote Similarity NPC72722
0.6296 Remote Similarity NPC328639
0.6296 Remote Similarity NPC329490
0.6296 Remote Similarity NPC207188
0.6292 Remote Similarity NPC475900
0.6282 Remote Similarity NPC469514
0.6282 Remote Similarity NPC474447
0.6279 Remote Similarity NPC67653
0.6279 Remote Similarity NPC471459
0.6271 Remote Similarity NPC203531
0.6271 Remote Similarity NPC236579
0.6267 Remote Similarity NPC69462
0.6265 Remote Similarity NPC237938
0.6265 Remote Similarity NPC9060
0.6265 Remote Similarity NPC470238
0.6265 Remote Similarity NPC181871
0.6265 Remote Similarity NPC219535
0.6265 Remote Similarity NPC138647
0.6265 Remote Similarity NPC471343
0.6265 Remote Similarity NPC115995
0.625 Remote Similarity NPC268502
0.625 Remote Similarity NPC622
0.625 Remote Similarity NPC295256
0.625 Remote Similarity NPC276647
0.625 Remote Similarity NPC254996
0.625 Remote Similarity NPC474754
0.6235 Remote Similarity NPC471739
0.6235 Remote Similarity NPC197333
0.6234 Remote Similarity NPC474551
0.623 Remote Similarity NPC145045
0.623 Remote Similarity NPC52700
0.623 Remote Similarity NPC282440
0.623 Remote Similarity NPC314679
0.623 Remote Similarity NPC105329
0.623 Remote Similarity NPC63182
0.6222 Remote Similarity NPC158416
0.6222 Remote Similarity NPC470883
0.6222 Remote Similarity NPC39859
0.6222 Remote Similarity NPC76862
0.622 Remote Similarity NPC13494
0.6207 Remote Similarity NPC12156
0.6207 Remote Similarity NPC475748
0.6203 Remote Similarity NPC477918
0.6203 Remote Similarity NPC469867
0.6203 Remote Similarity NPC471151
0.619 Remote Similarity NPC477445
0.619 Remote Similarity NPC474572
0.6184 Remote Similarity NPC474590
0.618 Remote Similarity NPC476267
0.618 Remote Similarity NPC140543
0.6173 Remote Similarity NPC60568
0.6173 Remote Similarity NPC274522
0.6173 Remote Similarity NPC476265
0.6164 Remote Similarity NPC84562
0.6163 Remote Similarity NPC177629
0.6163 Remote Similarity NPC58219
0.6154 Remote Similarity NPC477934
0.6154 Remote Similarity NPC217725
0.6145 Remote Similarity NPC272814
0.6145 Remote Similarity NPC69469
0.6145 Remote Similarity NPC11620

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469922 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
0.6571 Remote Similarity NPD7909 Approved
0.6462 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6438 Remote Similarity NPD229 Approved
0.642 Remote Similarity NPD7345 Approved
0.6333 Remote Similarity NPD2699 Approved
0.6329 Remote Similarity NPD4238 Approved
0.6329 Remote Similarity NPD4802 Phase 2
0.629 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6271 Remote Similarity NPD387 Clinical (unspecified phase)
0.625 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6232 Remote Similarity NPD3198 Approved
0.623 Remote Similarity NPD634 Phase 3
0.6154 Remote Similarity NPD3186 Phase 1
0.614 Remote Similarity NPD3206 Approved
0.6 Remote Similarity NPD9638 Phase 2
0.597 Remote Similarity NPD3730 Approved
0.597 Remote Similarity NPD615 Clinical (unspecified phase)
0.597 Remote Similarity NPD3728 Approved
0.5904 Remote Similarity NPD1780 Approved
0.5904 Remote Similarity NPD1779 Approved
0.5833 Remote Similarity NPD2270 Approved
0.5814 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5781 Remote Similarity NPD2266 Phase 2
0.5778 Remote Similarity NPD7983 Approved
0.5769 Remote Similarity NPD5777 Approved
0.575 Remote Similarity NPD3702 Approved
0.5732 Remote Similarity NPD6114 Approved
0.5732 Remote Similarity NPD6697 Approved
0.5732 Remote Similarity NPD6115 Approved
0.5732 Remote Similarity NPD6118 Approved
0.5714 Remote Similarity NPD5778 Approved
0.5714 Remote Similarity NPD5779 Approved
0.5714 Remote Similarity NPD5369 Approved
0.569 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5647 Remote Similarity NPD6435 Approved
0.5625 Remote Similarity NPD1700 Approved
0.5618 Remote Similarity NPD4264 Clinical (unspecified phase)
0.5612 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5612 Remote Similarity NPD4056 Clinical (unspecified phase)
0.56 Remote Similarity NPD7341 Phase 2

Structure

External Identifiers

PubChem CID   49831452
ChEMBL   CHEMBL1270950
ZINC  

Physicochemical Properties

Molecular Weight:  398.34
ALogP:  -2.4745
MLogP:  3.66
XLogP:  9.81
# Rotatable Bonds:  22
Polar Surface Area:  44.76
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  28

Download Data

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Similar NPs/Drugs