Natural Product: NPC113363

Natural Product ID:  NPC113363
Common Name:   Negombatoperoxide B
IUPAC Name:   (2R)-2-[(3R,6S)-6-methyl-6-[(E)-4-oxopent-2-enyl]dioxan-3-yl]propanoic acid
Synonyms:  
Molecular Formula:   C13H20O5
Standard InCHIKey:  PZKCESAKKLDAPK-RRZSBEAOSA-N
Standard InCHI:  InChI=1S/C13H20O5/c1-9(14)5-4-7-13(3)8-6-11(17-18-13)10(2)12(15)16/h4-5,10-11H,6-8H2,1-3H3,(H,15,16)/b5-4+/t10-,11-,13-/m1/s1
Canonical SMILES:  CC(=O)/C=C/C[C@]1(C)CC[C@@H](OO1)[C@H](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
NPO4211 Negombata corticata Species Latrunculiidae Eukaryota PMID[20718475]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 50000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 12193040
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 50000 nM 8759172
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 8759172
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000 nM 8759172

  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 NPC113363 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
0.9067 High Similarity NPC469514
0.8816 High Similarity NPC266119
0.8718 High Similarity NPC308545
0.8718 High Similarity NPC82488
0.8701 High Similarity NPC281296
0.8684 High Similarity NPC60718
0.859 High Similarity NPC121200
0.8553 High Similarity NPC330016
0.8462 Intermediate Similarity NPC122847
0.8421 Intermediate Similarity NPC167145
0.8272 Intermediate Similarity NPC172309
0.8272 Intermediate Similarity NPC117960
0.8272 Intermediate Similarity NPC14044
0.8228 Intermediate Similarity NPC476325
0.8228 Intermediate Similarity NPC476264
0.8214 Intermediate Similarity NPC476982
0.8101 Intermediate Similarity NPC474447
0.7975 Intermediate Similarity NPC199445
0.7975 Intermediate Similarity NPC255060
0.7882 Intermediate Similarity NPC261380
0.7882 Intermediate Similarity NPC471344
0.7875 Intermediate Similarity NPC239127
0.7857 Intermediate Similarity NPC476983
0.7821 Intermediate Similarity NPC126061
0.7805 Intermediate Similarity NPC268502
0.7805 Intermediate Similarity NPC164308
0.7805 Intermediate Similarity NPC254996
0.7791 Intermediate Similarity NPC476104
0.7791 Intermediate Similarity NPC262085
0.7791 Intermediate Similarity NPC475181
0.7753 Intermediate Similarity NPC261607
0.7753 Intermediate Similarity NPC300312
0.7753 Intermediate Similarity NPC111114
0.7738 Intermediate Similarity NPC85772
0.7727 Intermediate Similarity NPC117405
0.7727 Intermediate Similarity NPC52198
0.7692 Intermediate Similarity NPC318766
0.7683 Intermediate Similarity NPC192006
0.7683 Intermediate Similarity NPC470905
0.7683 Intermediate Similarity NPC476986
0.7674 Intermediate Similarity NPC125290
0.7662 Intermediate Similarity NPC476614
0.7647 Intermediate Similarity NPC477785
0.7647 Intermediate Similarity NPC477784
0.7647 Intermediate Similarity NPC69469
0.7647 Intermediate Similarity NPC477786
0.7619 Intermediate Similarity NPC79277
0.7619 Intermediate Similarity NPC476988
0.7619 Intermediate Similarity NPC475481
0.7586 Intermediate Similarity NPC261721
0.7582 Intermediate Similarity NPC167219
0.7558 Intermediate Similarity NPC165287
0.7534 Intermediate Similarity NPC475821
0.7528 Intermediate Similarity NPC469866
0.7528 Intermediate Similarity NPC212598
0.7528 Intermediate Similarity NPC471342
0.7527 Intermediate Similarity NPC40812
0.75 Intermediate Similarity NPC238425
0.75 Intermediate Similarity NPC48803
0.75 Intermediate Similarity NPC193645
0.75 Intermediate Similarity NPC469920
0.75 Intermediate Similarity NPC472018
0.75 Intermediate Similarity NPC90121
0.75 Intermediate Similarity NPC275960
0.75 Intermediate Similarity NPC474543
0.7471 Intermediate Similarity NPC28887
0.7471 Intermediate Similarity NPC165162
0.747 Intermediate Similarity NPC476627
0.747 Intermediate Similarity NPC231739
0.7468 Intermediate Similarity NPC69462
0.7467 Intermediate Similarity NPC474552
0.7447 Intermediate Similarity NPC316598
0.7447 Intermediate Similarity NPC83895
0.7447 Intermediate Similarity NPC308567
0.7447 Intermediate Similarity NPC187761
0.7447 Intermediate Similarity NPC255592
0.7447 Intermediate Similarity NPC261377
0.7444 Intermediate Similarity NPC179394
0.7444 Intermediate Similarity NPC144133
0.7444 Intermediate Similarity NPC77337
0.7442 Intermediate Similarity NPC16488
0.7442 Intermediate Similarity NPC476100
0.7439 Intermediate Similarity NPC152754
0.7439 Intermediate Similarity NPC476987
0.7439 Intermediate Similarity NPC59602
0.7412 Intermediate Similarity NPC325031
0.7412 Intermediate Similarity NPC90055
0.7407 Intermediate Similarity NPC474551
0.7403 Intermediate Similarity NPC197089
0.7391 Intermediate Similarity NPC289004
0.7386 Intermediate Similarity NPC472009
0.7386 Intermediate Similarity NPC469483
0.7386 Intermediate Similarity NPC104961
0.7386 Intermediate Similarity NPC70555
0.7386 Intermediate Similarity NPC477993
0.7386 Intermediate Similarity NPC70422
0.7386 Intermediate Similarity NPC234038
0.7386 Intermediate Similarity NPC315395
0.7386 Intermediate Similarity NPC475461
0.7386 Intermediate Similarity NPC150755
0.7386 Intermediate Similarity NPC477994
0.7386 Intermediate Similarity NPC305475
0.7386 Intermediate Similarity NPC316426
0.7381 Intermediate Similarity NPC472013
0.7381 Intermediate Similarity NPC476624
0.7375 Intermediate Similarity NPC288667
0.7368 Intermediate Similarity NPC234767
0.7363 Intermediate Similarity NPC470379
0.7363 Intermediate Similarity NPC470373
0.7356 Intermediate Similarity NPC114979
0.7356 Intermediate Similarity NPC475193
0.7356 Intermediate Similarity NPC96259
0.7356 Intermediate Similarity NPC9868
0.7356 Intermediate Similarity NPC191476
0.7356 Intermediate Similarity NPC471343
0.7356 Intermediate Similarity NPC120158
0.7356 Intermediate Similarity NPC72464
0.7356 Intermediate Similarity NPC472326
0.7356 Intermediate Similarity NPC141193
0.7349 Intermediate Similarity NPC472014
0.7349 Intermediate Similarity NPC120776
0.7349 Intermediate Similarity NPC469867
0.7349 Intermediate Similarity NPC240170
0.7342 Intermediate Similarity NPC67608
0.7342 Intermediate Similarity NPC107130
0.7342 Intermediate Similarity NPC469914
0.7342 Intermediate Similarity NPC10758
0.7342 Intermediate Similarity NPC250928
0.734 Intermediate Similarity NPC169205
0.7333 Intermediate Similarity NPC106040
0.7333 Intermediate Similarity NPC97577
0.7333 Intermediate Similarity NPC115179
0.7326 Intermediate Similarity NPC476984
0.7326 Intermediate Similarity NPC474605
0.7326 Intermediate Similarity NPC476292
0.7326 Intermediate Similarity NPC475690
0.7326 Intermediate Similarity NPC7414
0.7326 Intermediate Similarity NPC279186
0.7326 Intermediate Similarity NPC475395
0.7303 Intermediate Similarity NPC471739
0.7303 Intermediate Similarity NPC197333
0.7303 Intermediate Similarity NPC72513
0.7303 Intermediate Similarity NPC472007
0.7303 Intermediate Similarity NPC86005
0.7303 Intermediate Similarity NPC471738
0.7294 Intermediate Similarity NPC103634
0.7294 Intermediate Similarity NPC233377
0.7294 Intermediate Similarity NPC271104
0.7292 Intermediate Similarity NPC47880
0.7284 Intermediate Similarity NPC275098
0.7284 Intermediate Similarity NPC472956
0.7283 Intermediate Similarity NPC469692
0.7283 Intermediate Similarity NPC469645
0.7283 Intermediate Similarity NPC475302
0.7283 Intermediate Similarity NPC476049
0.7273 Intermediate Similarity NPC79573
0.7273 Intermediate Similarity NPC470755
0.7273 Intermediate Similarity NPC474369
0.7273 Intermediate Similarity NPC255307
0.7273 Intermediate Similarity NPC474304
0.7273 Intermediate Similarity NPC474329
0.7263 Intermediate Similarity NPC141191
0.7262 Intermediate Similarity NPC178852
0.7262 Intermediate Similarity NPC11796
0.7262 Intermediate Similarity NPC218817
0.7262 Intermediate Similarity NPC207772
0.7262 Intermediate Similarity NPC478122
0.7262 Intermediate Similarity NPC74410
0.7253 Intermediate Similarity NPC145666
0.7253 Intermediate Similarity NPC475855
0.7253 Intermediate Similarity NPC473448
0.7253 Intermediate Similarity NPC478004
0.7253 Intermediate Similarity NPC158388
0.7253 Intermediate Similarity NPC129419
0.7253 Intermediate Similarity NPC478003
0.725 Intermediate Similarity NPC472017
0.7245 Intermediate Similarity NPC309190
0.7241 Intermediate Similarity NPC44261
0.7241 Intermediate Similarity NPC53867
0.7241 Intermediate Similarity NPC62214
0.7241 Intermediate Similarity NPC1761
0.7241 Intermediate Similarity NPC52609
0.7234 Intermediate Similarity NPC185553
0.7234 Intermediate Similarity NPC230800
0.7229 Intermediate Similarity NPC470525
0.7229 Intermediate Similarity NPC476985
0.7229 Intermediate Similarity NPC475744
0.7229 Intermediate Similarity NPC474316
0.7229 Intermediate Similarity NPC279537
0.7222 Intermediate Similarity NPC476706
0.7222 Intermediate Similarity NPC476707
0.7222 Intermediate Similarity NPC475902
0.7222 Intermediate Similarity NPC476805
0.7222 Intermediate Similarity NPC472008
0.7216 Intermediate Similarity NPC474747
0.7216 Intermediate Similarity NPC149371
0.7209 Intermediate Similarity NPC112868
0.7209 Intermediate Similarity NPC281949
0.7209 Intermediate Similarity NPC301477
0.7209 Intermediate Similarity NPC25684

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113363 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
0.7674 Intermediate Similarity NPD5363 Approved
0.7619 Intermediate Similarity NPD5369 Approved
0.75 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD5282 Discontinued
0.7333 Intermediate Similarity NPD6101 Approved
0.7333 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD4269 Approved
0.7326 Intermediate Similarity NPD4270 Approved
0.7294 Intermediate Similarity NPD5368 Approved
0.7253 Intermediate Similarity NPD5785 Approved
0.7174 Intermediate Similarity NPD6411 Approved
0.7126 Intermediate Similarity NPD6435 Approved
0.7093 Intermediate Similarity NPD4821 Approved
0.7093 Intermediate Similarity NPD4820 Approved
0.7093 Intermediate Similarity NPD4819 Approved
0.7093 Intermediate Similarity NPD4252 Approved
0.7093 Intermediate Similarity NPD4822 Approved
0.7065 Intermediate Similarity NPD6698 Approved
0.7065 Intermediate Similarity NPD46 Approved
0.7 Intermediate Similarity NPD5786 Approved
0.6962 Remote Similarity NPD7331 Phase 2
0.6915 Remote Similarity NPD5779 Approved
0.6915 Remote Similarity NPD5778 Approved
0.686 Remote Similarity NPD4268 Approved
0.686 Remote Similarity NPD5784 Clinical (unspecified phase)
0.686 Remote Similarity NPD4271 Approved
0.6854 Remote Similarity NPD7154 Phase 3
0.6835 Remote Similarity NPD7341 Phase 2
0.6809 Remote Similarity NPD7983 Approved
0.6705 Remote Similarity NPD4695 Discontinued
0.6705 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6701 Remote Similarity NPD7839 Suspended
0.6667 Remote Similarity NPD5362 Discontinued
0.6632 Remote Similarity NPD7515 Phase 2
0.6632 Remote Similarity NPD5281 Approved
0.6632 Remote Similarity NPD5284 Approved
0.6602 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6602 Remote Similarity NPD5697 Approved
0.6598 Remote Similarity NPD5695 Phase 3
0.6582 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6371 Approved
0.6562 Remote Similarity NPD6399 Phase 3
0.6552 Remote Similarity NPD4756 Discovery
0.6538 Remote Similarity NPD6899 Approved
0.6538 Remote Similarity NPD6881 Approved
0.6526 Remote Similarity NPD7838 Discovery
0.6522 Remote Similarity NPD1694 Approved
0.65 Remote Similarity NPD5286 Approved
0.65 Remote Similarity NPD3197 Phase 1
0.65 Remote Similarity NPD4696 Approved
0.65 Remote Similarity NPD5285 Approved
0.6495 Remote Similarity NPD7748 Approved
0.6486 Remote Similarity NPD3172 Approved
0.6477 Remote Similarity NPD3732 Approved
0.6476 Remote Similarity NPD6013 Approved
0.6476 Remote Similarity NPD6014 Approved
0.6476 Remote Similarity NPD6012 Approved
0.6465 Remote Similarity NPD6083 Phase 2
0.6465 Remote Similarity NPD6084 Phase 2
0.6465 Remote Similarity NPD7902 Approved
0.6458 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6452 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5210 Approved
0.6429 Remote Similarity NPD4629 Approved
0.6421 Remote Similarity NPD4753 Phase 2
0.6421 Remote Similarity NPD5370 Suspended
0.6421 Remote Similarity NPD1695 Approved
0.6415 Remote Similarity NPD7102 Approved
0.6415 Remote Similarity NPD7290 Approved
0.6415 Remote Similarity NPD6883 Approved
0.6413 Remote Similarity NPD3666 Approved
0.6413 Remote Similarity NPD3133 Approved
0.6413 Remote Similarity NPD3665 Phase 1
0.64 Remote Similarity NPD8029 Clinical (unspecified phase)
0.64 Remote Similarity NPD3196 Approved
0.64 Remote Similarity NPD4225 Approved
0.64 Remote Similarity NPD3195 Phase 2
0.64 Remote Similarity NPD3194 Approved
0.64 Remote Similarity NPD4266 Approved
0.64 Remote Similarity NPD5696 Approved
0.6383 Remote Similarity NPD3573 Approved
0.6381 Remote Similarity NPD6011 Approved
0.6374 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6374 Remote Similarity NPD3667 Approved
0.6374 Remote Similarity NPD5209 Approved
0.6373 Remote Similarity NPD4633 Approved
0.6373 Remote Similarity NPD5211 Phase 2
0.6373 Remote Similarity NPD5225 Approved
0.6373 Remote Similarity NPD5224 Approved
0.6373 Remote Similarity NPD5226 Approved
0.6364 Remote Similarity NPD7115 Discovery
0.6355 Remote Similarity NPD6847 Approved
0.6355 Remote Similarity NPD8130 Phase 1
0.6355 Remote Similarity NPD6649 Approved
0.6355 Remote Similarity NPD6869 Approved
0.6355 Remote Similarity NPD6617 Approved
0.6355 Remote Similarity NPD6650 Approved
0.6346 Remote Similarity NPD7128 Approved
0.6346 Remote Similarity NPD6675 Approved
0.6346 Remote Similarity NPD6402 Approved
0.6346 Remote Similarity NPD5739 Approved
0.6344 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6333 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6311 Remote Similarity NPD5174 Approved
0.6311 Remote Similarity NPD5175 Approved
0.6304 Remote Similarity NPD5332 Approved
0.6304 Remote Similarity NPD5331 Approved
0.63 Remote Similarity NPD4755 Approved
0.6296 Remote Similarity NPD6882 Approved
0.6296 Remote Similarity NPD8297 Approved
0.6289 Remote Similarity NPD6079 Approved
0.6286 Remote Similarity NPD5701 Approved
0.6277 Remote Similarity NPD7521 Approved
0.6277 Remote Similarity NPD7146 Approved
0.6277 Remote Similarity NPD6409 Approved
0.6277 Remote Similarity NPD6684 Approved
0.6277 Remote Similarity NPD3618 Phase 1
0.6277 Remote Similarity NPD5330 Approved
0.6277 Remote Similarity NPD4249 Approved
0.6277 Remote Similarity NPD7334 Approved
0.6277 Remote Similarity NPD5690 Phase 2
0.6277 Remote Similarity NPD6422 Discontinued
0.6277 Remote Similarity NPD5279 Phase 3
0.6275 Remote Similarity NPD5223 Approved
0.6264 Remote Similarity NPD4790 Discontinued
0.6262 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD5141 Approved
0.625 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4786 Approved
0.6226 Remote Similarity NPD7320 Approved
0.6226 Remote Similarity NPD6686 Approved
0.6224 Remote Similarity NPD4202 Approved
0.6211 Remote Similarity NPD4251 Approved
0.6211 Remote Similarity NPD4250 Approved
0.62 Remote Similarity NPD5220 Clinical (unspecified phase)
0.62 Remote Similarity NPD5222 Approved
0.62 Remote Similarity NPD5221 Approved
0.6196 Remote Similarity NPD4221 Approved
0.6196 Remote Similarity NPD4223 Phase 3
0.6195 Remote Similarity NPD6319 Approved
0.6176 Remote Similarity NPD4700 Approved
0.6168 Remote Similarity NPD6373 Approved
0.6168 Remote Similarity NPD6372 Approved
0.6162 Remote Similarity NPD7900 Approved
0.6162 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6146 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6146 Remote Similarity NPD5737 Approved
0.6146 Remote Similarity NPD4518 Approved
0.6146 Remote Similarity NPD6903 Approved
0.6146 Remote Similarity NPD6672 Approved
0.6145 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6145 Remote Similarity NPD3704 Approved
0.6139 Remote Similarity NPD5173 Approved
0.6122 Remote Similarity NPD7637 Suspended
0.6117 Remote Similarity NPD5344 Discontinued
0.6105 Remote Similarity NPD4623 Approved
0.6105 Remote Similarity NPD4519 Discontinued
0.6091 Remote Similarity NPD4632 Approved
0.6082 Remote Similarity NPD5328 Approved
0.6075 Remote Similarity NPD4730 Approved
0.6075 Remote Similarity NPD4729 Approved
0.6064 Remote Similarity NPD3668 Phase 3
0.6064 Remote Similarity NPD4197 Approved
0.6055 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6034 Remote Similarity NPD7642 Approved
0.6027 Remote Similarity NPD622 Approved
0.6024 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6022 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6648 Approved
0.6018 Remote Similarity NPD7641 Discontinued
0.6 Remote Similarity NPD28 Approved
0.6 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6 Remote Similarity NPD29 Approved
0.6 Remote Similarity NPD5329 Approved
0.6 Remote Similarity NPD6053 Discontinued
0.5983 Remote Similarity NPD7492 Approved
0.5982 Remote Similarity NPD6274 Approved
0.5981 Remote Similarity NPD6412 Phase 2
0.5974 Remote Similarity NPD615 Clinical (unspecified phase)
0.5965 Remote Similarity NPD7101 Approved
0.5965 Remote Similarity NPD7100 Approved
0.5963 Remote Similarity NPD5249 Phase 3
0.5963 Remote Similarity NPD5250 Approved
0.5963 Remote Similarity NPD5251 Approved
0.5963 Remote Similarity NPD5248 Approved
0.5963 Remote Similarity NPD5247 Approved
0.596 Remote Similarity NPD5694 Approved
0.5955 Remote Similarity NPD8039 Approved
0.5946 Remote Similarity NPD3173 Approved
0.5938 Remote Similarity NPD4693 Phase 3
0.5938 Remote Similarity NPD5280 Approved
0.5938 Remote Similarity NPD4690 Approved
0.5938 Remote Similarity NPD4694 Approved
0.5938 Remote Similarity NPD4138 Approved
0.5938 Remote Similarity NPD4689 Approved
0.5938 Remote Similarity NPD5205 Approved
0.5938 Remote Similarity NPD4688 Approved
0.5932 Remote Similarity NPD6616 Approved
0.5929 Remote Similarity NPD6009 Approved
0.5929 Remote Similarity NPD6317 Approved

Structure

External Identifiers

PubChem CID   46939506
ChEMBL   CHEMBL1223628
ZINC  

Physicochemical Properties

Molecular Weight:  256.13
ALogP:  1.1294
MLogP:  2.34
XLogP:  1.383
# Rotatable Bonds:  9
Polar Surface Area:  72.83
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  18

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs