Natural Product: NPC469866

Natural Product ID:  NPC469866
Common Name:   Negombatoperoxide A
IUPAC Name:   (2R)-2-[(3R,6R)-6-methyl-6-[(E)-4-methyl-6-(1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
Synonyms:  
Molecular Formula:   C24H40O5
Standard InCHIKey:  ZJDQUUJWNSJRQH-VHVDHYGPSA-N
Standard InCHI:  InChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t18-,19-,22-,23?,24?/m1/s1
Canonical SMILES:  C/C(=CCC[C@]1(C)CC[C@@H](OO1)[C@H](C(=O)O)C)/CCC12OC2(C)CCCC1(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
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 16872140
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000 nM 16872140
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 16872140
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 50000 nM 16872140
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 19258268

  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 NPC469866 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 NPC471342
0.9176 High Similarity NPC476104
0.9059 High Similarity NPC471344
0.8953 High Similarity NPC262085
0.881 High Similarity NPC117960
0.881 High Similarity NPC14044
0.881 High Similarity NPC172309
0.881 High Similarity NPC476988
0.8721 High Similarity NPC471343
0.8706 High Similarity NPC476984
0.8706 High Similarity NPC475395
0.8675 High Similarity NPC476986
0.8675 High Similarity NPC470905
0.8605 High Similarity NPC476100
0.8571 High Similarity NPC82488
0.8571 High Similarity NPC308545
0.8488 Intermediate Similarity NPC476292
0.8488 Intermediate Similarity NPC474605
0.8434 Intermediate Similarity NPC476985
0.8434 Intermediate Similarity NPC474316
0.8434 Intermediate Similarity NPC475744
0.8391 Intermediate Similarity NPC476983
0.8372 Intermediate Similarity NPC327002
0.8333 Intermediate Similarity NPC476264
0.8333 Intermediate Similarity NPC476325
0.8333 Intermediate Similarity NPC469867
0.8315 Intermediate Similarity NPC476982
0.8315 Intermediate Similarity NPC475181
0.8315 Intermediate Similarity NPC73038
0.8298 Intermediate Similarity NPC327788
0.828 Intermediate Similarity NPC78580
0.828 Intermediate Similarity NPC184006
0.828 Intermediate Similarity NPC23621
0.8256 Intermediate Similarity NPC476265
0.8256 Intermediate Similarity NPC274522
0.8235 Intermediate Similarity NPC321514
0.8214 Intermediate Similarity NPC152754
0.8214 Intermediate Similarity NPC469514
0.8214 Intermediate Similarity NPC476987
0.8214 Intermediate Similarity NPC59602
0.8191 Intermediate Similarity NPC195715
0.8191 Intermediate Similarity NPC23241
0.814 Intermediate Similarity NPC327674
0.8125 Intermediate Similarity NPC164349
0.8111 Intermediate Similarity NPC475753
0.8111 Intermediate Similarity NPC325594
0.8105 Intermediate Similarity NPC132824
0.809 Intermediate Similarity NPC475193
0.809 Intermediate Similarity NPC120158
0.8065 Intermediate Similarity NPC324341
0.8065 Intermediate Similarity NPC155120
0.8065 Intermediate Similarity NPC36491
0.8065 Intermediate Similarity NPC966
0.8065 Intermediate Similarity NPC288833
0.8065 Intermediate Similarity NPC282616
0.8065 Intermediate Similarity NPC6255
0.8065 Intermediate Similarity NPC228784
0.8065 Intermediate Similarity NPC471588
0.8043 Intermediate Similarity NPC253618
0.8043 Intermediate Similarity NPC77001
0.8041 Intermediate Similarity NPC473576
0.8041 Intermediate Similarity NPC475156
0.8023 Intermediate Similarity NPC121200
0.8022 Intermediate Similarity NPC171722
0.8021 Intermediate Similarity NPC26413
0.8 Intermediate Similarity NPC76333
0.8 Intermediate Similarity NPC134067
0.8 Intermediate Similarity NPC329738
0.7979 Intermediate Similarity NPC86368
0.7979 Intermediate Similarity NPC118490
0.7978 Intermediate Similarity NPC473592
0.7976 Intermediate Similarity NPC330016
0.7957 Intermediate Similarity NPC111585
0.7957 Intermediate Similarity NPC86372
0.7957 Intermediate Similarity NPC474728
0.7957 Intermediate Similarity NPC130278
0.7957 Intermediate Similarity NPC172361
0.7957 Intermediate Similarity NPC120840
0.7957 Intermediate Similarity NPC113989
0.7957 Intermediate Similarity NPC148414
0.7957 Intermediate Similarity NPC175628
0.7957 Intermediate Similarity NPC471896
0.7955 Intermediate Similarity NPC14203
0.7955 Intermediate Similarity NPC229584
0.7955 Intermediate Similarity NPC475481
0.7955 Intermediate Similarity NPC79277
0.7955 Intermediate Similarity NPC473420
0.7938 Intermediate Similarity NPC316598
0.7938 Intermediate Similarity NPC174663
0.7935 Intermediate Similarity NPC104560
0.7931 Intermediate Similarity NPC268502
0.7931 Intermediate Similarity NPC254996
0.7917 Intermediate Similarity NPC471153
0.7917 Intermediate Similarity NPC471822
0.7917 Intermediate Similarity NPC120708
0.7917 Intermediate Similarity NPC201657
0.7917 Intermediate Similarity NPC327179
0.7917 Intermediate Similarity NPC242848
0.7917 Intermediate Similarity NPC98874
0.7912 Intermediate Similarity NPC198761
0.7912 Intermediate Similarity NPC473226
0.7912 Intermediate Similarity NPC470415
0.7912 Intermediate Similarity NPC6979
0.7907 Intermediate Similarity NPC281296
0.7907 Intermediate Similarity NPC474433
0.79 Intermediate Similarity NPC239162
0.7895 Intermediate Similarity NPC114159
0.7895 Intermediate Similarity NPC222047
0.7895 Intermediate Similarity NPC6818
0.7895 Intermediate Similarity NPC191412
0.7895 Intermediate Similarity NPC124207
0.7895 Intermediate Similarity NPC148964
0.7879 Intermediate Similarity NPC475091
0.7872 Intermediate Similarity NPC285184
0.7872 Intermediate Similarity NPC470590
0.7872 Intermediate Similarity NPC26888
0.7872 Intermediate Similarity NPC77099
0.7872 Intermediate Similarity NPC60755
0.7865 Intermediate Similarity NPC471159
0.7865 Intermediate Similarity NPC123880
0.7865 Intermediate Similarity NPC474979
0.7857 Intermediate Similarity NPC474718
0.7857 Intermediate Similarity NPC35239
0.7857 Intermediate Similarity NPC35751
0.7857 Intermediate Similarity NPC167145
0.7849 Intermediate Similarity NPC64872
0.7849 Intermediate Similarity NPC127689
0.7849 Intermediate Similarity NPC270768
0.7849 Intermediate Similarity NPC263393
0.7849 Intermediate Similarity NPC25906
0.7849 Intermediate Similarity NPC59263
0.7849 Intermediate Similarity NPC97577
0.7849 Intermediate Similarity NPC293048
0.7849 Intermediate Similarity NPC290972
0.7849 Intermediate Similarity NPC61543
0.7849 Intermediate Similarity NPC234346
0.7849 Intermediate Similarity NPC474679
0.7849 Intermediate Similarity NPC474889
0.7849 Intermediate Similarity NPC474704
0.7849 Intermediate Similarity NPC225585
0.7849 Intermediate Similarity NPC475921
0.7849 Intermediate Similarity NPC130520
0.7849 Intermediate Similarity NPC121798
0.7849 Intermediate Similarity NPC30522
0.7849 Intermediate Similarity NPC474700
0.7849 Intermediate Similarity NPC474570
0.7843 Intermediate Similarity NPC102843
0.7843 Intermediate Similarity NPC94377
0.7835 Intermediate Similarity NPC254496
0.7835 Intermediate Similarity NPC89225
0.7835 Intermediate Similarity NPC106112
0.7835 Intermediate Similarity NPC187933
0.7835 Intermediate Similarity NPC261935
0.7835 Intermediate Similarity NPC472851
0.7835 Intermediate Similarity NPC158347
0.7835 Intermediate Similarity NPC285513
0.7826 Intermediate Similarity NPC477926
0.7826 Intermediate Similarity NPC231599
0.7826 Intermediate Similarity NPC167877
0.7812 Intermediate Similarity NPC148523
0.7812 Intermediate Similarity NPC279974
0.7812 Intermediate Similarity NPC88310
0.7812 Intermediate Similarity NPC83693
0.7812 Intermediate Similarity NPC266899
0.7802 Intermediate Similarity NPC52628
0.7802 Intermediate Similarity NPC476602
0.78 Intermediate Similarity NPC72151
0.78 Intermediate Similarity NPC90177
0.7791 Intermediate Similarity NPC474447
0.7789 Intermediate Similarity NPC477436
0.7789 Intermediate Similarity NPC229281
0.7789 Intermediate Similarity NPC202728
0.7789 Intermediate Similarity NPC477435
0.7789 Intermediate Similarity NPC158059
0.7789 Intermediate Similarity NPC118519
0.7789 Intermediate Similarity NPC139692
0.7789 Intermediate Similarity NPC298554
0.7778 Intermediate Similarity NPC470948
0.7778 Intermediate Similarity NPC477373
0.7778 Intermediate Similarity NPC476888
0.7778 Intermediate Similarity NPC471037
0.7778 Intermediate Similarity NPC312480
0.7778 Intermediate Similarity NPC93744
0.7767 Intermediate Similarity NPC218853
0.7766 Intermediate Similarity NPC126369
0.7766 Intermediate Similarity NPC290614
0.7766 Intermediate Similarity NPC111110
0.7766 Intermediate Similarity NPC210037
0.7766 Intermediate Similarity NPC470589
0.7766 Intermediate Similarity NPC477872
0.7766 Intermediate Similarity NPC193750
0.7766 Intermediate Similarity NPC7260
0.7766 Intermediate Similarity NPC227467
0.7766 Intermediate Similarity NPC120968
0.7766 Intermediate Similarity NPC18872
0.7766 Intermediate Similarity NPC273621
0.7766 Intermediate Similarity NPC232202
0.7755 Intermediate Similarity NPC111214
0.7755 Intermediate Similarity NPC29765
0.7755 Intermediate Similarity NPC119036

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469866 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
0.8065 Intermediate Similarity NPD6411 Approved
0.7849 Intermediate Similarity NPD6101 Approved
0.7849 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7708 Intermediate Similarity NPD7748 Approved
0.7653 Intermediate Similarity NPD7902 Approved
0.7604 Intermediate Similarity NPD6399 Phase 3
0.75 Intermediate Similarity NPD7515 Phase 2
0.7476 Intermediate Similarity NPD5739 Approved
0.7476 Intermediate Similarity NPD6675 Approved
0.7476 Intermediate Similarity NPD7128 Approved
0.7476 Intermediate Similarity NPD6402 Approved
0.7423 Intermediate Similarity NPD5778 Approved
0.7423 Intermediate Similarity NPD5779 Approved
0.7347 Intermediate Similarity NPD7900 Approved
0.7347 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD6881 Approved
0.7333 Intermediate Similarity NPD6899 Approved
0.7333 Intermediate Similarity NPD7320 Approved
0.732 Intermediate Similarity NPD8035 Phase 2
0.732 Intermediate Similarity NPD8034 Phase 2
0.73 Intermediate Similarity NPD6083 Phase 2
0.73 Intermediate Similarity NPD6084 Phase 2
0.7273 Intermediate Similarity NPD7115 Discovery
0.7273 Intermediate Similarity NPD5695 Phase 3
0.7264 Intermediate Similarity NPD6372 Approved
0.7264 Intermediate Similarity NPD6373 Approved
0.7238 Intermediate Similarity NPD5701 Approved
0.7238 Intermediate Similarity NPD5697 Approved
0.7228 Intermediate Similarity NPD4225 Approved
0.7196 Intermediate Similarity NPD7290 Approved
0.7196 Intermediate Similarity NPD7102 Approved
0.7196 Intermediate Similarity NPD6883 Approved
0.7158 Intermediate Similarity NPD7146 Approved
0.7158 Intermediate Similarity NPD7521 Approved
0.7158 Intermediate Similarity NPD7334 Approved
0.7158 Intermediate Similarity NPD6409 Approved
0.7158 Intermediate Similarity NPD6684 Approved
0.7158 Intermediate Similarity NPD5330 Approved
0.713 Intermediate Similarity NPD6869 Approved
0.713 Intermediate Similarity NPD6617 Approved
0.713 Intermediate Similarity NPD8130 Phase 1
0.713 Intermediate Similarity NPD6650 Approved
0.713 Intermediate Similarity NPD6847 Approved
0.713 Intermediate Similarity NPD6649 Approved
0.7103 Intermediate Similarity NPD6013 Approved
0.7103 Intermediate Similarity NPD6014 Approved
0.7103 Intermediate Similarity NPD6012 Approved
0.71 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3573 Approved
0.7064 Intermediate Similarity NPD6882 Approved
0.7064 Intermediate Similarity NPD8297 Approved
0.7059 Intermediate Similarity NPD7638 Approved
0.7059 Intermediate Similarity NPD5696 Approved
0.7053 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD6698 Approved
0.7041 Intermediate Similarity NPD46 Approved
0.701 Intermediate Similarity NPD5737 Approved
0.701 Intermediate Similarity NPD6903 Approved
0.701 Intermediate Similarity NPD6672 Approved
0.701 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD6686 Approved
0.7009 Intermediate Similarity NPD6011 Approved
0.7009 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5282 Discontinued
0.699 Remote Similarity NPD7639 Approved
0.699 Remote Similarity NPD7640 Approved
0.6989 Remote Similarity NPD5369 Approved
0.6981 Remote Similarity NPD6008 Approved
0.6979 Remote Similarity NPD3618 Phase 1
0.6979 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6972 Remote Similarity NPD6401 Clinical (unspecified phase)
0.697 Remote Similarity NPD7637 Suspended
0.6961 Remote Similarity NPD4755 Approved
0.6947 Remote Similarity NPD4786 Approved
0.6944 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5328 Approved
0.6915 Remote Similarity NPD3667 Approved
0.6915 Remote Similarity NPD6435 Approved
0.69 Remote Similarity NPD4202 Approved
0.6882 Remote Similarity NPD7525 Registered
0.6881 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6827 Remote Similarity NPD5285 Approved
0.6827 Remote Similarity NPD5286 Approved
0.6827 Remote Similarity NPD4700 Approved
0.6827 Remote Similarity NPD4696 Approved
0.6804 Remote Similarity NPD6422 Discontinued
0.6804 Remote Similarity NPD6098 Approved
0.68 Remote Similarity NPD6079 Approved
0.68 Remote Similarity NPD5281 Approved
0.68 Remote Similarity NPD5284 Approved
0.6789 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6783 Remote Similarity NPD6319 Approved
0.6774 Remote Similarity NPD7645 Phase 2
0.6771 Remote Similarity NPD3665 Phase 1
0.6771 Remote Similarity NPD3666 Approved
0.6771 Remote Similarity NPD3133 Approved
0.6768 Remote Similarity NPD6673 Approved
0.6768 Remote Similarity NPD4753 Phase 2
0.6768 Remote Similarity NPD6080 Approved
0.6768 Remote Similarity NPD6904 Approved
0.6765 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6759 Remote Similarity NPD6412 Phase 2
0.6752 Remote Similarity NPD8328 Phase 3
0.6726 Remote Similarity NPD6274 Approved
0.6702 Remote Similarity NPD5368 Approved
0.6702 Remote Similarity NPD4695 Discontinued
0.6701 Remote Similarity NPD1694 Approved
0.6698 Remote Similarity NPD5211 Phase 2
0.6698 Remote Similarity NPD5225 Approved
0.6698 Remote Similarity NPD5224 Approved
0.6698 Remote Similarity NPD5226 Approved
0.6698 Remote Similarity NPD4633 Approved
0.6696 Remote Similarity NPD7100 Approved
0.6696 Remote Similarity NPD7101 Approved
0.6695 Remote Similarity NPD7492 Approved
0.6667 Remote Similarity NPD6001 Approved
0.6667 Remote Similarity NPD7154 Phase 3
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6639 Remote Similarity NPD6616 Approved
0.6638 Remote Similarity NPD6059 Approved
0.6638 Remote Similarity NPD6054 Approved
0.6636 Remote Similarity NPD5174 Approved
0.6636 Remote Similarity NPD5175 Approved
0.6634 Remote Similarity NPD7983 Approved
0.6634 Remote Similarity NPD6050 Approved
0.6633 Remote Similarity NPD5279 Phase 3
0.6612 Remote Similarity NPD7319 Approved
0.6609 Remote Similarity NPD6335 Approved
0.6606 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6604 Remote Similarity NPD5223 Approved
0.6604 Remote Similarity NPD5344 Discontinued
0.66 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6598 Remote Similarity NPD3668 Phase 3
0.6598 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6583 Remote Similarity NPD8293 Discontinued
0.6583 Remote Similarity NPD7078 Approved
0.6581 Remote Similarity NPD6908 Approved
0.6581 Remote Similarity NPD6909 Approved
0.6577 Remote Similarity NPD4634 Approved
0.6577 Remote Similarity NPD6371 Approved
0.6574 Remote Similarity NPD5141 Approved
0.6562 Remote Similarity NPD4223 Phase 3
0.6562 Remote Similarity NPD4221 Approved
0.6562 Remote Similarity NPD4270 Approved
0.6562 Remote Similarity NPD4269 Approved
0.6559 Remote Similarity NPD6116 Phase 1
0.6549 Remote Similarity NPD4632 Approved
0.6538 Remote Similarity NPD5222 Approved
0.6538 Remote Similarity NPD7839 Suspended
0.6538 Remote Similarity NPD5221 Approved
0.6538 Remote Similarity NPD4697 Phase 3
0.6538 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6535 Remote Similarity NPD5785 Approved
0.6535 Remote Similarity NPD5692 Phase 3
0.6531 Remote Similarity NPD5329 Approved
0.6529 Remote Similarity NPD7736 Approved
0.6526 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6526 Remote Similarity NPD4821 Approved
0.6526 Remote Similarity NPD4819 Approved
0.6526 Remote Similarity NPD4822 Approved
0.6526 Remote Similarity NPD4820 Approved
0.6525 Remote Similarity NPD6370 Approved
0.6522 Remote Similarity NPD8039 Approved
0.6522 Remote Similarity NPD6317 Approved
0.6514 Remote Similarity NPD4768 Approved
0.6514 Remote Similarity NPD4767 Approved
0.6509 Remote Similarity NPD6648 Approved
0.65 Remote Similarity NPD7507 Approved
0.65 Remote Similarity NPD5208 Approved
0.6495 Remote Similarity NPD6695 Phase 3
0.6495 Remote Similarity NPD5362 Discontinued
0.6481 Remote Similarity NPD4754 Approved
0.6476 Remote Similarity NPD5173 Approved
0.6471 Remote Similarity NPD5693 Phase 1
0.6471 Remote Similarity NPD7604 Phase 2
0.6471 Remote Similarity NPD5694 Approved
0.6466 Remote Similarity NPD6313 Approved
0.6466 Remote Similarity NPD6314 Approved
0.6465 Remote Similarity NPD5786 Approved
0.6452 Remote Similarity NPD6117 Approved
0.6442 Remote Similarity NPD4629 Approved
0.6442 Remote Similarity NPD5210 Approved
0.6441 Remote Similarity NPD6016 Approved
0.6441 Remote Similarity NPD6015 Approved
0.6436 Remote Similarity NPD6051 Approved
0.6435 Remote Similarity NPD6868 Approved
0.6429 Remote Similarity NPD4197 Approved
0.6413 Remote Similarity NPD6926 Approved
0.6413 Remote Similarity NPD6924 Approved
0.6404 Remote Similarity NPD8133 Approved
0.6396 Remote Similarity NPD4730 Approved
0.6396 Remote Similarity NPD5128 Approved
0.6396 Remote Similarity NPD4729 Approved
0.6389 Remote Similarity NPD7632 Discontinued
0.6387 Remote Similarity NPD5988 Approved
0.6379 Remote Similarity NPD6009 Approved
0.6373 Remote Similarity NPD5207 Approved
0.6364 Remote Similarity NPD5363 Approved

Structure

External Identifiers

PubChem CID   46939505
ChEMBL   CHEMBL1223627
ZINC  

Physicochemical Properties

Molecular Weight:  408.29
ALogP:  3.363
MLogP:  3.55
XLogP:  5.091
# Rotatable Bonds:  15
Polar Surface Area:  68.29
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  29

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
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