Natural Product: NPC469868

Natural Product ID:  NPC469868
Common Name:   Negombatolactone
IUPAC Name:   (5R)-5-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-5-methyloxolan-2-one
Synonyms:   Negombatolactone
Molecular Formula:   C16H26O2
Standard InCHIKey:  NTWHYVHXGGLYAK-FQNRMIAFSA-N
Standard InCHI:  InChI=1S/C16H26O2/c1-12-6-5-9-15(2,3)13(12)7-10-16(4)11-8-14(17)18-16/h13H,1,5-11H2,2-4H3/t13?,16-/m1/s1
Canonical SMILES:  O=C1CC[C@@](O1)(C)CCC1C(=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
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 1517739
NPT2 Others Unspecified IC50 > 50000 nM 20427099
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000 nM 20427099
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 22245048
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 50000 nM 22245048

  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 NPC469868 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
0.8493 Intermediate Similarity NPC118987
0.8378 Intermediate Similarity NPC170038
0.8333 Intermediate Similarity NPC92489
0.8333 Intermediate Similarity NPC476601
0.8267 Intermediate Similarity NPC232625
0.8158 Intermediate Similarity NPC258153
0.8158 Intermediate Similarity NPC476458
0.8154 Intermediate Similarity NPC478126
0.8108 Intermediate Similarity NPC35574
0.8026 Intermediate Similarity NPC475951
0.7941 Intermediate Similarity NPC474768
0.7917 Intermediate Similarity NPC279241
0.7857 Intermediate Similarity NPC36616
0.7857 Intermediate Similarity NPC290445
0.7838 Intermediate Similarity NPC41017
0.7838 Intermediate Similarity NPC474316
0.7838 Intermediate Similarity NPC476985
0.7838 Intermediate Similarity NPC475744
0.7826 Intermediate Similarity NPC84562
0.7808 Intermediate Similarity NPC46610
0.7808 Intermediate Similarity NPC18819
0.7792 Intermediate Similarity NPC209318
0.7792 Intermediate Similarity NPC223330
0.7792 Intermediate Similarity NPC38642
0.7792 Intermediate Similarity NPC475665
0.7763 Intermediate Similarity NPC471475
0.7746 Intermediate Similarity NPC5714
0.7733 Intermediate Similarity NPC238227
0.7733 Intermediate Similarity NPC469867
0.7733 Intermediate Similarity NPC66105
0.7722 Intermediate Similarity NPC219011
0.7722 Intermediate Similarity NPC100391
0.7722 Intermediate Similarity NPC139566
0.7722 Intermediate Similarity NPC470011
0.7703 Intermediate Similarity NPC474419
0.7692 Intermediate Similarity NPC226988
0.7671 Intermediate Similarity NPC244708
0.7671 Intermediate Similarity NPC161187
0.7671 Intermediate Similarity NPC330659
0.7671 Intermediate Similarity NPC472813
0.7662 Intermediate Similarity NPC195424
0.7639 Intermediate Similarity NPC91369
0.7632 Intermediate Similarity NPC321690
0.7632 Intermediate Similarity NPC321514
0.7632 Intermediate Similarity NPC63020
0.7625 Intermediate Similarity NPC470223
0.76 Intermediate Similarity NPC20466
0.7595 Intermediate Similarity NPC194637
0.7595 Intermediate Similarity NPC470948
0.7571 Intermediate Similarity NPC103734
0.7568 Intermediate Similarity NPC166797
0.7564 Intermediate Similarity NPC327002
0.7534 Intermediate Similarity NPC40327
0.7534 Intermediate Similarity NPC72343
0.7532 Intermediate Similarity NPC263951
0.7531 Intermediate Similarity NPC9231
0.75 Intermediate Similarity NPC475932
0.75 Intermediate Similarity NPC144511
0.75 Intermediate Similarity NPC122264
0.75 Intermediate Similarity NPC296522
0.75 Intermediate Similarity NPC97505
0.75 Intermediate Similarity NPC199557
0.75 Intermediate Similarity NPC212661
0.75 Intermediate Similarity NPC471035
0.75 Intermediate Similarity NPC306750
0.75 Intermediate Similarity NPC472300
0.7468 Intermediate Similarity NPC178676
0.7468 Intermediate Similarity NPC471159
0.7468 Intermediate Similarity NPC186276
0.7468 Intermediate Similarity NPC476935
0.7468 Intermediate Similarity NPC240302
0.7468 Intermediate Similarity NPC123880
0.7467 Intermediate Similarity NPC471491
0.7467 Intermediate Similarity NPC39362
0.7465 Intermediate Similarity NPC263161
0.7439 Intermediate Similarity NPC470012
0.7439 Intermediate Similarity NPC167877
0.7439 Intermediate Similarity NPC175293
0.7439 Intermediate Similarity NPC171722
0.7436 Intermediate Similarity NPC274522
0.7436 Intermediate Similarity NPC476265
0.7432 Intermediate Similarity NPC470237
0.7432 Intermediate Similarity NPC36310
0.7407 Intermediate Similarity NPC52628
0.7403 Intermediate Similarity NPC470905
0.7403 Intermediate Similarity NPC179028
0.7403 Intermediate Similarity NPC476986
0.7403 Intermediate Similarity NPC4827
0.7397 Intermediate Similarity NPC472955
0.7397 Intermediate Similarity NPC235586
0.7375 Intermediate Similarity NPC22611
0.7375 Intermediate Similarity NPC471037
0.7375 Intermediate Similarity NPC170862
0.7368 Intermediate Similarity NPC246445
0.7368 Intermediate Similarity NPC899
0.7349 Intermediate Similarity NPC474845
0.7349 Intermediate Similarity NPC477128
0.7349 Intermediate Similarity NPC226863
0.7349 Intermediate Similarity NPC250687
0.7349 Intermediate Similarity NPC254572
0.7349 Intermediate Similarity NPC48824
0.7349 Intermediate Similarity NPC28227
0.7349 Intermediate Similarity NPC229407
0.7342 Intermediate Similarity NPC474955
0.7342 Intermediate Similarity NPC47635
0.7333 Intermediate Similarity NPC306928
0.7333 Intermediate Similarity NPC161923
0.7333 Intermediate Similarity NPC237591
0.7333 Intermediate Similarity NPC183503
0.7333 Intermediate Similarity NPC472966
0.7333 Intermediate Similarity NPC283908
0.7333 Intermediate Similarity NPC103958
0.7333 Intermediate Similarity NPC3753
0.7317 Intermediate Similarity NPC85698
0.7317 Intermediate Similarity NPC477920
0.7317 Intermediate Similarity NPC471042
0.7317 Intermediate Similarity NPC6979
0.7308 Intermediate Similarity NPC28319
0.7308 Intermediate Similarity NPC192999
0.7308 Intermediate Similarity NPC231431
0.7308 Intermediate Similarity NPC477371
0.7308 Intermediate Similarity NPC476438
0.7308 Intermediate Similarity NPC192744
0.7308 Intermediate Similarity NPC327674
0.7302 Intermediate Similarity NPC236623
0.7297 Intermediate Similarity NPC160817
0.7297 Intermediate Similarity NPC197701
0.7294 Intermediate Similarity NPC49420
0.7284 Intermediate Similarity NPC295799
0.7284 Intermediate Similarity NPC156981
0.7284 Intermediate Similarity NPC475509
0.7273 Intermediate Similarity NPC103987
0.7273 Intermediate Similarity NPC68828
0.7273 Intermediate Similarity NPC165711
0.7273 Intermediate Similarity NPC53581
0.7273 Intermediate Similarity NPC474433
0.7262 Intermediate Similarity NPC77001
0.7262 Intermediate Similarity NPC253618
0.7262 Intermediate Similarity NPC173042
0.7262 Intermediate Similarity NPC471222
0.7262 Intermediate Similarity NPC269267
0.7262 Intermediate Similarity NPC11611
0.7262 Intermediate Similarity NPC288699
0.725 Intermediate Similarity NPC475395
0.725 Intermediate Similarity NPC476984
0.725 Intermediate Similarity NPC133391
0.725 Intermediate Similarity NPC200513
0.7237 Intermediate Similarity NPC476844
0.7237 Intermediate Similarity NPC192540
0.7237 Intermediate Similarity NPC475861
0.7237 Intermediate Similarity NPC324762
0.7237 Intermediate Similarity NPC279666
0.7229 Intermediate Similarity NPC305029
0.7229 Intermediate Similarity NPC181103
0.7229 Intermediate Similarity NPC265580
0.7215 Intermediate Similarity NPC6823
0.7215 Intermediate Similarity NPC73052
0.7215 Intermediate Similarity NPC47747
0.7215 Intermediate Similarity NPC37038
0.7215 Intermediate Similarity NPC267517
0.7215 Intermediate Similarity NPC290508
0.7215 Intermediate Similarity NPC293418
0.7215 Intermediate Similarity NPC474956
0.72 Intermediate Similarity NPC92909
0.72 Intermediate Similarity NPC109510
0.72 Intermediate Similarity NPC107783
0.72 Intermediate Similarity NPC177826
0.7195 Intermediate Similarity NPC329738
0.7195 Intermediate Similarity NPC110405
0.7195 Intermediate Similarity NPC323765
0.7195 Intermediate Similarity NPC189311
0.7195 Intermediate Similarity NPC290329
0.7195 Intermediate Similarity NPC472686
0.7195 Intermediate Similarity NPC98270
0.7179 Intermediate Similarity NPC269543
0.7179 Intermediate Similarity NPC471220
0.7179 Intermediate Similarity NPC247783
0.7176 Intermediate Similarity NPC220454
0.7176 Intermediate Similarity NPC76286
0.7176 Intermediate Similarity NPC475776
0.7176 Intermediate Similarity NPC212679
0.7176 Intermediate Similarity NPC469595
0.7162 Intermediate Similarity NPC18543
0.7162 Intermediate Similarity NPC163020
0.716 Intermediate Similarity NPC193198
0.716 Intermediate Similarity NPC477373
0.716 Intermediate Similarity NPC222358
0.716 Intermediate Similarity NPC54468
0.7143 Intermediate Similarity NPC226242
0.7143 Intermediate Similarity NPC104806
0.7143 Intermediate Similarity NPC180886
0.7143 Intermediate Similarity NPC309399
0.7143 Intermediate Similarity NPC255176
0.7143 Intermediate Similarity NPC215831
0.7143 Intermediate Similarity NPC89294
0.7143 Intermediate Similarity NPC69143
0.7126 Intermediate Similarity NPC472223
0.7126 Intermediate Similarity NPC472224
0.7125 Intermediate Similarity NPC201912
0.7125 Intermediate Similarity NPC477372

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469868 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
0.7381 Intermediate Similarity NPD5207 Approved
0.7317 Intermediate Similarity NPD6098 Approved
0.725 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5208 Approved
0.7126 Intermediate Similarity NPD6001 Approved
0.7108 Intermediate Similarity NPD7146 Approved
0.7108 Intermediate Similarity NPD6409 Approved
0.7108 Intermediate Similarity NPD5330 Approved
0.7108 Intermediate Similarity NPD7521 Approved
0.7108 Intermediate Similarity NPD7334 Approved
0.7108 Intermediate Similarity NPD6684 Approved
0.7059 Intermediate Similarity NPD6904 Approved
0.7059 Intermediate Similarity NPD6673 Approved
0.7059 Intermediate Similarity NPD6080 Approved
0.7045 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD3573 Approved
0.6988 Remote Similarity NPD1694 Approved
0.6977 Remote Similarity NPD5692 Phase 3
0.6941 Remote Similarity NPD6672 Approved
0.6941 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6941 Remote Similarity NPD5737 Approved
0.6941 Remote Similarity NPD6903 Approved
0.6897 Remote Similarity NPD6050 Approved
0.6897 Remote Similarity NPD5694 Approved
0.6897 Remote Similarity NPD8034 Phase 2
0.6897 Remote Similarity NPD8035 Phase 2
0.6897 Remote Similarity NPD5693 Phase 1
0.6818 Remote Similarity NPD6399 Phase 3
0.6795 Remote Similarity NPD8039 Approved
0.6786 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6705 Remote Similarity NPD5284 Approved
0.6705 Remote Similarity NPD5281 Approved
0.6667 Remote Similarity NPD5695 Phase 3
0.663 Remote Similarity NPD5696 Approved
0.6627 Remote Similarity NPD4221 Approved
0.6627 Remote Similarity NPD4223 Phase 3
0.6623 Remote Similarity NPD5777 Approved
0.6622 Remote Similarity NPD4224 Phase 2
0.662 Remote Similarity NPD1145 Discontinued
0.6582 Remote Similarity NPD3702 Approved
0.6556 Remote Similarity NPD7900 Approved
0.6556 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6548 Remote Similarity NPD4788 Approved
0.6526 Remote Similarity NPD6052 Approved
0.6522 Remote Similarity NPD6084 Phase 2
0.6522 Remote Similarity NPD6083 Phase 2
0.6484 Remote Similarity NPD5654 Approved
0.6471 Remote Similarity NPD4197 Approved
0.6471 Remote Similarity NPD615 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3667 Approved
0.6395 Remote Similarity NPD5329 Approved
0.6392 Remote Similarity NPD6008 Approved
0.6386 Remote Similarity NPD4695 Discontinued
0.6374 Remote Similarity NPD7748 Approved
0.6364 Remote Similarity NPD4137 Phase 3
0.6344 Remote Similarity NPD5959 Approved
0.6344 Remote Similarity NPD7902 Approved
0.6341 Remote Similarity NPD3617 Approved
0.6333 Remote Similarity NPD6411 Approved
0.6322 Remote Similarity NPD5690 Phase 2
0.6322 Remote Similarity NPD4689 Approved
0.6322 Remote Similarity NPD5205 Approved
0.6322 Remote Similarity NPD4519 Discontinued
0.6322 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4623 Approved
0.6322 Remote Similarity NPD3618 Phase 1
0.6322 Remote Similarity NPD4694 Approved
0.6322 Remote Similarity NPD5280 Approved
0.6322 Remote Similarity NPD4138 Approved
0.6322 Remote Similarity NPD4688 Approved
0.6322 Remote Similarity NPD4690 Approved
0.6322 Remote Similarity NPD4693 Phase 3
0.631 Remote Similarity NPD4139 Approved
0.631 Remote Similarity NPD5369 Approved
0.631 Remote Similarity NPD4692 Approved
0.6292 Remote Similarity NPD1695 Approved
0.629 Remote Similarity NPD387 Clinical (unspecified phase)
0.6282 Remote Similarity NPD4691 Approved
0.6282 Remote Similarity NPD4747 Approved
0.6279 Remote Similarity NPD3665 Phase 1
0.6279 Remote Similarity NPD3666 Approved
0.6279 Remote Similarity NPD3133 Approved
0.6279 Remote Similarity NPD4786 Approved
0.6279 Remote Similarity NPD3668 Phase 3
0.6267 Remote Similarity NPD7341 Phase 2
0.6237 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6234 Remote Similarity NPD229 Approved
0.6234 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6207 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6203 Remote Similarity NPD6081 Approved
0.6203 Remote Similarity NPD5276 Approved
0.6196 Remote Similarity NPD5282 Discontinued
0.6184 Remote Similarity NPD7331 Phase 2
0.6162 Remote Similarity NPD6614 Approved
0.6154 Remote Similarity NPD7515 Phase 2
0.6145 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5279 Phase 3
0.6129 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6118 Remote Similarity NPD857 Phase 3
0.6111 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6111 Remote Similarity NPD4753 Phase 2
0.6111 Remote Similarity NPD6051 Approved
0.6111 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6101 Approved
0.6105 Remote Similarity NPD4225 Approved
0.6061 Remote Similarity NPD7128 Approved
0.6061 Remote Similarity NPD5739 Approved
0.6061 Remote Similarity NPD6675 Approved
0.6061 Remote Similarity NPD6402 Approved
0.6053 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6049 Remote Similarity NPD4687 Approved
0.6049 Remote Similarity NPD4058 Approved
0.6049 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6049 Remote Similarity NPD5733 Approved
0.6047 Remote Similarity NPD6435 Approved
0.6044 Remote Similarity NPD4096 Approved
0.604 Remote Similarity NPD6373 Approved
0.604 Remote Similarity NPD6372 Approved
0.6029 Remote Similarity NPD29 Approved
0.6029 Remote Similarity NPD28 Approved
0.6026 Remote Similarity NPD5360 Phase 3
0.6026 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6 Remote Similarity NPD634 Phase 3
0.6 Remote Similarity NPD5701 Approved
0.6 Remote Similarity NPD4518 Approved
0.6 Remote Similarity NPD5697 Approved
0.5977 Remote Similarity NPD7154 Phase 3
0.5977 Remote Similarity NPD5362 Discontinued
0.5957 Remote Similarity NPD5210 Approved
0.5957 Remote Similarity NPD4629 Approved
0.5949 Remote Similarity NPD3726 Approved
0.5949 Remote Similarity NPD3725 Approved
0.5941 Remote Similarity NPD6899 Approved
0.5941 Remote Similarity NPD7320 Approved
0.5941 Remote Similarity NPD6011 Approved
0.5941 Remote Similarity NPD6881 Approved
0.5938 Remote Similarity NPD7638 Approved
0.5934 Remote Similarity NPD5328 Approved
0.5922 Remote Similarity NPD6649 Approved
0.5922 Remote Similarity NPD6650 Approved
0.5914 Remote Similarity NPD5778 Approved
0.5914 Remote Similarity NPD5779 Approved
0.5914 Remote Similarity NPD4202 Approved
0.5904 Remote Similarity NPD6117 Approved
0.5895 Remote Similarity NPD7732 Phase 3
0.5882 Remote Similarity NPD6013 Approved
0.5882 Remote Similarity NPD6012 Approved
0.5882 Remote Similarity NPD4195 Approved
0.5882 Remote Similarity NPD6014 Approved
0.5876 Remote Similarity NPD7639 Approved
0.5876 Remote Similarity NPD7640 Approved
0.587 Remote Similarity NPD5785 Approved
0.5862 Remote Similarity NPD4269 Approved
0.5862 Remote Similarity NPD5209 Approved
0.5862 Remote Similarity NPD4270 Approved
0.5857 Remote Similarity NPD3172 Approved
0.5854 Remote Similarity NPD6926 Approved
0.5854 Remote Similarity NPD6924 Approved
0.5851 Remote Similarity NPD5707 Approved
0.5844 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5844 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5842 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6116 Phase 1
0.5825 Remote Similarity NPD7102 Approved
0.5825 Remote Similarity NPD6883 Approved
0.5825 Remote Similarity NPD7290 Approved
0.5821 Remote Similarity NPD622 Approved
0.5814 Remote Similarity NPD5368 Approved
0.5811 Remote Similarity NPD3198 Approved
0.5806 Remote Similarity NPD6079 Approved
0.5806 Remote Similarity NPD7637 Suspended
0.5802 Remote Similarity NPD4758 Discontinued
0.5802 Remote Similarity NPD4243 Approved
0.5784 Remote Similarity NPD6686 Approved
0.5778 Remote Similarity NPD5786 Approved
0.5778 Remote Similarity NPD6422 Discontinued
0.5775 Remote Similarity NPD3195 Phase 2
0.5775 Remote Similarity NPD9298 Approved
0.5775 Remote Similarity NPD3196 Approved
0.5775 Remote Similarity NPD4266 Approved
0.5775 Remote Similarity NPD3194 Approved
0.5775 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5769 Remote Similarity NPD6869 Approved
0.5769 Remote Similarity NPD6847 Approved
0.5769 Remote Similarity NPD8130 Phase 1
0.5769 Remote Similarity NPD6617 Approved
0.5769 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5765 Remote Similarity NPD6118 Approved
0.5765 Remote Similarity NPD6114 Approved
0.5765 Remote Similarity NPD6697 Approved
0.5765 Remote Similarity NPD6115 Approved
0.575 Remote Similarity NPD3698 Phase 2
0.575 Remote Similarity NPD3700 Clinical (unspecified phase)
0.575 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5745 Remote Similarity NPD5133 Approved
0.5729 Remote Similarity NPD4697 Phase 3
0.5729 Remote Similarity NPD7614 Phase 1
0.5714 Remote Similarity NPD8297 Approved
0.5714 Remote Similarity NPD3186 Phase 1
0.5714 Remote Similarity NPD6404 Discontinued

Structure

External Identifiers

PubChem CID   46939593
ChEMBL   CHEMBL1223694
ZINC  

Physicochemical Properties

Molecular Weight:  250.19
ALogP:  1.9971
MLogP:  3
XLogP:  5.168
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs